[ CAS No. 13920-91-7 ] {[proInfo.proName]}

Name: 13920-91-7|2-(Ethylthio)aniline|96%
Brand: Ambeed
SKU: A652797
Rating: 91 (28 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 13920-91-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13920-91-7 ]

SDS Specification

Alternatived Products of [ 13920-91-7 ]

Product Details of [ 13920-91-7 ]

CAS No. :	13920-91-7	MDL No. :	MFCD08691983
Formula :	C₈H₁₁NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXFMPJRLJLBBRQ-UHFFFAOYSA-N
M.W :	153.24	Pubchem ID :	10149009
Synonyms :

Calculated chemistry of [ 13920-91-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	51.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.24 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.846 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.183 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 13920-91-7 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P311-P330-P361-P363-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13920-91-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 13920-91-7 ]

[ 13920-91-7 ] Synthesis Path-Downstream 1~88

1
[ 3058-46-6 ]
[ 13920-91-7 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1924,vol. <2> 108,p. 25
[2]Farmaco, Edizione Scientifica,1957,vol. 12,p. 206,212
[3]Journal of the American Chemical Society,1924,vol. 46,p. 1941

2
[ 13920-91-7 ]
[ 43204-63-3 ]
[ 40818-92-6 ]

Reference： [1]Patent: US2836594,1955,

3
[ 13920-91-7 ]
[ 96207-56-6 ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 9279 - 9284
[2]Journal fur praktische Chemie (Leipzig 1954),1924,vol. <2> 108,p. 25
[3]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 4360 - 4371

4
[ 13920-91-7 ]
[ 79-04-9 ]
[ 79877-04-6 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1952,vol. 72,p. 1541,1544
Chem.Abstr.,1953,p. 9284

5
[ 64-67-5 ]
[ 137-07-5 ]
[ 13920-91-7 ]

Reference： [1]Patent: US2836594,1955,

6
[ 696-59-3 ]
[ 13920-91-7 ]
[ 107344-51-4 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 1437 - 1441
[2]Journal of Organic Chemistry,1992,vol. 57,p. 3094 - 3097

7
[ 64-18-6 ]
[ 13920-91-7 ]
[ 93493-77-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

8
[ 420-04-2 ]
[ 13920-91-7 ]
[ 124769-54-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 1780 - 1787

9
[ 609-67-6 ]
[ 13920-91-7 ]
N-(2-Ethylsulfanyl-phenyl)-2-iodo-benzamide [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1987,vol. 42,p. 231 - 235

10
[ 464-49-3 ]
[ 13920-91-7 ]
[ 129368-91-8 ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1990,vol. 47,p. 417 - 425

11
[ 13920-91-7 ]
[ 108429-47-6 ]

Yield	Reaction Conditions	Operation in experiment
93%		A 35% hydrochloric acid (30 mL) and water (30 mL) mixed solution of 2-ethylsulfanylaniline (17.8 g, 115.8 mmol) was cooled to -5 C., and an aqueous sodium nitrite (9.6 g, 139.0 mmol) solution (35 mL) was added dropwise. After the completion of dropwise addition, the resulting solution was stirred at -5 C. for 30 minutes and subsequently, an aqueous sodium azide (11.3 g, 173.7 mmol) solution (40 mL) was added dropwise. The resulting solution was stirred at -5 C. for 60 minutes and at room temperature for 4 hours. The reaction solution was extracted by adding ethyl acetate, and the organic layer was washed with saturated brine, dried over sodium sulfate, filtered to remove the white precipitate, and concentrated under reduced pressure. The obtained crude product was purified by silica gel column chromatography (eluting solvent: ethyl acetate/hexane=1:20) to afford the title compound (19.3 g, yield: 93%) as a yellow oily product. 1HNMR Spectrum (CDCl3) sigma: 7.30 (1H, dd, J1=7.8 Hz, J2=1.4 Hz), 7.24-7.22 (1H, m), 7.14 (1H, dd, J1=7.8 Hz, J2=0.9 Hz), 7.10 (1H, td, J1=7.6 Hz, J2=1.4 Hz), 2.94 (2H, q, J=7.3 Hz), 1.32 (3H, t, J=7.3 Hz).

Reference： [1]Patent: US2018/290986,2018,A1 .Location in patent: Paragraph 0234; 0235
[2]Tetrahedron,1984,vol. 40,p. 1731 - 1736

12
[ 13920-91-7 ]
[ 98-88-4 ]
[ 93681-53-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

13
[ 108429-54-5 ]
[ 13920-91-7 ]
[ 108429-58-9 ]

Reference： [1]Tetrahedron,1986,vol. 42,p. 3913 - 3920
[2]Tetrahedron,1986,vol. 42,p. 3913 - 3920

14
[ 75-03-6 ]
[ 137-07-5 ]
[ 13920-91-7 ]

Yield	Reaction Conditions	Operation in experiment
97%	With sodium methylate; In methanol; for 6h;Reflux;	To a methanol (25 mL) solution of 2-aminothiophenol (15.0 g, 119.8 mmol), a 28% sodium methoxide-methanol solution (27.7 g, 143.8 mmol) was added, and a methanol (15 mL) solution of iodoethane (18.7 g, 119.8 mmol) was added dropwise under heating at reflux. After the completion of dropwise addition, the solution was heated at reflux for 6 hours and allowed to cool to room temperature, and the solvent was then distilled off. Water was added to the obtained reaction solution, and the resulting solution was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over sodium sulfate, filtered to remove the white precipitate, and concentrated under reduced pressure, and the obtained crude product was purified by silica gel column chromatography (eluting solvent: ethyl acetate/hexane=1:20) to afford the title compound (yielded 17.8 g, yield: 97%) as an orange-tan oily product. 1HNMR Spectrum (CDCl3) sigma: 7.37 (1H, dd, J1=7.6 Hz, J2=1.6 Hz), 7.11 (1H, td, J1=7.7 Hz, J2=1.8 Hz), 6.73 (1H, dd, J1=8.0 Hz, J2=1.1 Hz), 6.69 (1H, td, J1=7.6 Hz, J2=1.4 Hz), 4.34 (2H, br), 2.76 (2H, q, J=7.3 Hz), 1.23 (3H, t, J=7.3 Hz).
		2-Aminothiophenol (5.0 g, 40 mmol, Lancaster Synthesis Inc., Windham, N.H.) was stirred in dry ethanol (100 mL) and cooled in an ice bath. Potassium t-butoxide (4.5 g, 40 mmol) was added portionwise over 15 minutes and the mixture was stirred for an additional 45 minutes. Ethyl iodide (3.3 mL, 41 mmol) was added dropwise over 15 minutes and the mixture was allowed to warm to room temperature and stirred for 45 minutes. The mixture was filtered and the filtrate evaporated to dryness in vacuo. The resulting residue was treated with dichloromethane (100 mL) and filtered and the resulting filtrate was evaporated to dryness in vacuo to give 2-(ethylthio)aniline (5.2 g).

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 4360 - 4371
[2]Patent: US2018/290986,2018,A1 .Location in patent: Paragraph 0232; 0233
[3]Journal of Medicinal Chemistry,2002,vol. 45,p. 2229 - 2239
[4]Organic Letters,2019,vol. 21,p. 7851 - 7856
[5]Heterocycles,1999,vol. 51,p. 1437 - 1441
[6]Patent: US6884801,2005,B1 .Location in patent: Page/Page column 12
[7]Polyhedron,2010,vol. 29,p. 3147 - 3156
[8]Inorganica Chimica Acta,2011,vol. 370,p. 175 - 186

15
[ 13920-91-7 ]
[ 106-95-6 ]
[ 102968-90-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1885 - 1890

16
[ 13920-91-7 ]
[ 106-95-6 ]
[ 102968-95-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1885 - 1890

17
[ 110-81-6 ]
[ 62-53-3 ]
[ 3463-02-3 ]
[ 13920-91-7 ]

Reference： [1]Journal of Organic Chemistry,1989,vol. 54,p. 2985 - 2988

18
[ 74-96-4 ]
[ 137-07-5 ]
[ 13920-91-7 ]

Reference： [1]Heterocycles,2004,vol. 63,p. 1057 - 1065
[2]Chemical and Pharmaceutical Bulletin,1995,vol. 43,p. 693 - 698
[3]Tetrahedron,1984,vol. 40,p. 1731 - 1736

19
[ 137-07-5 ]
[ 34009-61-5 ]
[ 13920-91-7 ]
[ 111259-61-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 247 - 249

20
[ 13920-91-7 ]
[ 77-78-1 ]
N,N-dimethyl-o-(ethylthio)aniline [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1983,vol. 56,p. 1508 - 1513

21
[ 624-89-5 ]
[ 622-37-7 ]
[ 3463-02-3 ]
[ 13920-91-7 ]
[ 2987-53-3 ]
[ 104-96-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 521 - 528

22
[ 352-93-2 ]
[ 622-37-7 ]
[ 3463-02-3 ]
[ 13920-91-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 521 - 528

23
[ 4110-50-3 ]
[ 622-37-7 ]
[ 13920-91-7 ]
[ 79792-95-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 521 - 528

24
[ 14290-92-7 ]
[ 622-37-7 ]
[ 3463-02-3 ]
[ 13920-91-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 521 - 528

25
[ 105-53-3 ]
[ 1141-88-4 ]
[ 5325-20-2 ]
[ 13920-91-7 ]

Reference： [1]Synthesis,1990,p. 911 - 914

26
[ 13920-91-7 ]
[ 138586-02-4 ]
4-(2-Ethylsulfanyl-phenylamino)-8-methoxy-quinoline-3-carboxylic acid allylamide; hydrochloride [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1995,vol. 43,p. 693 - 698

27
[ 719-22-2 ]
[ 13920-91-7 ]
2,6-di-<i>tert</i>-butyl-4-(2-ethylsulfanyl-phenylimino)-cyclohexa-2,5-dienone [ No CAS ]

Reference： [1]Doklady Chemistry,1999,vol. 369,p. 292 - 298

29
[ 137-07-5 ]
EtHal [ No CAS ]
[ 13920-91-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2001,vol. 40,p. 1007 - 1010

30
[ 13920-91-7 ]
[ 13338-49-3 ]
2'-ethylthio-2-(anilinomethyl)imidazoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 2229 - 2239

31
[ 13920-91-7 ]
[ 598-21-0 ]
[ 5325-20-2 ]

Reference： [1]Heterocycles,2004,vol. 63,p. 1057 - 1065
[2]Heterocyclic Communications,2004,vol. 10,p. 441 - 446

32
[ 58881-45-1 ]
[ 13920-91-7 ]
[ 1000069-56-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

33
[ 13920-91-7 ]
[ 16136-58-6 ]
N-[2-(ethylthio)phenyl]-1-methyl-1H-indole-2-carboxamide [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

34
[ 59496-25-2 ]
[ 13920-91-7 ]
[ 1000069-79-3 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

35
[ 3770-50-1 ]
[ 13920-91-7 ]
[ 1000069-56-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

36
[ 50-00-0 ]
[ 13920-91-7 ]
[ 65605-24-5 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

37
[ 13920-91-7 ]
N-[2-(ethylsulfinylphenyl]-1H-indole-2-carboxamide [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

38
[ 13920-91-7 ]
[ 1000069-63-5 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

39
[ 13920-91-7 ]
[ 1000069-65-7 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

40
[ 13920-91-7 ]
N-[2-(ethylsulfinyl)phenyl]-1-methyl-1H-indole-2-carboxamide [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

41
[ 13920-91-7 ]
[ 1000069-77-1 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

42
[ 13920-91-7 ]
10,11-dihydro-10,12-dimethyl-12H-indolo[3,2-b][1,5]benzothiazepin-11-one [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 12185 - 12194

43
[ 77053-20-4 ]
[ 13920-91-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2001,vol. 40,p. 1007 - 1010

44
2-amino-S-cinnamylthiophenol [ No CAS ]
[ 13920-91-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2001,vol. 40,p. 1007 - 1010

45
[ 6325-92-4 ]
[ 13920-91-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2001,vol. 40,p. 1007 - 1010

46
[ 13920-91-7 ]
[ 247-87-0 ]

Reference： [1]Heterocycles,1999,vol. 51,p. 1437 - 1441
[2]Journal of Organic Chemistry,1992,vol. 57,p. 3094 - 3097

47
[ 13920-91-7 ]
[ 96207-52-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 4360 - 4371

48
[ 13920-91-7 ]
[ 96207-57-7 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 4360 - 4371

49
[ 13920-91-7 ]
[ 124769-74-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 1780 - 1787

50
[ 13920-91-7 ]
[ 124769-47-7 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 1780 - 1787

51
[ 13920-91-7 ]
[ 107344-55-8 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 3094 - 3097

52
[ 13920-91-7 ]
[ 140658-33-9 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 3094 - 3097

53
[ 13920-91-7 ]
[ 65605-24-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

54
[ 13920-91-7 ]
[ 93681-74-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

55
[ 13920-91-7 ]
[ 93681-55-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

56
[ 13920-91-7 ]
[ 93681-58-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

57
[ 13920-91-7 ]
[ 93681-70-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

58
[ 13920-91-7 ]
[ 93681-60-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

59
[ 13920-91-7 ]
[ 93681-73-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

60
[ 13920-91-7 ]
[ 93681-63-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

61
[ 13920-91-7 ]
[ 93681-66-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

62
[ 13920-91-7 ]
[ 93698-02-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1899 - 1903

63
[ 13920-91-7 ]
[ 102968-94-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1885 - 1890

64
[ 13920-91-7 ]
[ 93493-75-5 ]

Reference： [1]Tetrahedron,1984,vol. 40,p. 1731 - 1736

65
[ 108429-47-6 ]
[ 13920-91-7 ]

Reference： [1]Tetrahedron,1986,vol. 42,p. 3913 - 3920

66
[ 13920-91-7 ]
[ 129368-92-9 ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1990,vol. 47,p. 417 - 425

67
[ 13920-91-7 ]
<i>N,N</i>-diethyl-glycine-(2-ethylsulfanyl-anilide); hydrochloride [ No CAS ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1952,vol. 72,p. 1541,1544
Chem.Abstr.,1953,p. 9284

68
[ 13920-91-7 ]
[ 131253-18-4 ]

Reference： [1]Patent: US2836594,1955,

69
[ 13920-91-7 ]
6-[4-(2-ethylmercapto-phenyl)-piperazino]-hexan-1-ol [ No CAS ]

Reference： [1]Patent: US2836594,1955,

70
lithium chloride hydrate [ No CAS ]
[ 13920-91-7 ]
[ 1600-27-7 ]
[ 214545-83-2 ]

Reference： [1]Journal of the Indian Chemical Society,1998,vol. 75,p. 360 - 362

71
[ 1222062-60-3 ]
[ 13920-91-7 ]

Reference： [1]Chemistry - A European Journal,2010,vol. 16,p. 2938 - 2943

72
[ 13920-91-7 ]
[ 123-54-6 ]
[ 1258874-62-2 ]

Reference： [1]Polyhedron,2010,vol. 29,p. 3147 - 3156

73
[ 13920-91-7 ]
[ 123-54-6 ]
[ 1304495-20-2 ]

Reference： [1]Inorganica Chimica Acta,2011,vol. 370,p. 175 - 186

74
[ 77776-68-2 ]
[ 13920-91-7 ]
C₁₄H₁₁Cl₂N₅S [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2011,vol. 2,p. 538 - 543

75
[ 13920-91-7 ]
[ 14422-49-2 ]
C₁₇H₁₅ClN₂OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; In acetonitrile; at 150℃; for 0.25h;Microwave irradiation;	General procedure: To a solution of anthranilic acid 2 (0.40 mmol) and Huenig's base (0.60 mmol) in anhydrous acetonitrile (1.0 mL) was added a solution of chloroacetyl chloride (0.44 mmol) in acetonitrile (0.5 mL) at 4 C. After stirring at r.t. for 2 h, POCl3 (112 muL, 1.2 mmol, 3.0 equiv) was added followed by a solution of aniline (0.60 mmol) in acetonitrile (0.50 mL). The reaction mixture was heated in a microwave reactor at 150 C for 15 min, cooled to r.t. and treated with K2CO3 (300 mg) and EtOH (1.0 mL). The mixture was heated at 150 C for 5 min in the microwave reactor. To this mixture, a solution of piperazine, morpholine, or piperidine (0.44 mmol) in EtOH (0.5 mL) was added. The mixture was heated in the microwave reactor for 10 min at 150 C and filtered. The filtrate was concentrated under reduced pressure and the residue was purified by preparative HPLC.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 5239 - 5243

76
[ 90-15-3 ]
[ 13920-91-7 ]
[ 1374558-43-6 ]

Reference： [1]Polyhedron,2012,vol. 38,p. 50 - 57

77
[ 13920-91-7 ]
[ 135-19-3 ]
[ 1374558-39-0 ]

Reference： [1]Polyhedron,2012,vol. 38,p. 50 - 57

78
[ 13920-91-7 ]
[ 248590-47-8 ]
[ 1394800-17-9 ]

Reference： [1]Journal of Inclusion Phenomena and Macrocyclic Chemistry,2012,vol. 74,p. 239 - 249

79
[ 1121-60-4 ]
[ 13920-91-7 ]
[ 1431440-02-6 ]

Yield	Reaction Conditions	Operation in experiment
80%	In ethanol; for 10h;Reflux;	General procedure: 2-(Methylthio)benzenamine (210 mg, 0.66 mmol) and pyridine-2-carboxaldehyde (72 mg, 0.67 mmol) were refluxed for 10 h in dry ethanol. The reaction mixture was cooled and solvent was removed under reduced pressure. The gummy mass of L1 so obtained was thoroughly washed with n-hexane. Yield was 123 mg, 82%. Ligand L2 was synthesized following the same procedure of L1. Yield was 80%.

Reference： [1]Inorganica Chimica Acta,2013,vol. 399,p. 138 - 145

80
2,4-dichloro-N-(2-chloro-6-fluorophenyl)pyrimidine-5-carboxamide [ No CAS ]
[ 13920-91-7 ]
2-chloro-N-(2-chloro-6-fluorophenyl)-4-(2-(ethylthio)phenylamino)pyrimidine-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 120℃; for 1h;Microwave irradiation;	A solution of YL7-O11 (7c) (1.000 g, 3.125 mmol), <strong>[13920-91-7]2-(ethylthio)aniline</strong> (0.526 g, 3.43 8 mmol) and DIPEA (0.652 mL, 3.75 mmol) in THF (5 mL) was heated in microwave reactor at 120 C for 1 h. The reaction mixture was evaporated to dryness added water (20 mL) and sonicated for 10 mm. The resulting precipitate was isolated byfiltration and washed with water (10 mL). The resulting light yellow solid was sonicated in DCM:Hexane (10 mL, 1:1), filtered and quickly washed with DCM (2 mL), and dried under high vacuum to afford the title compound as a white solid (1.35 g, 99%), mp: 205-208 C. ?H NMR (400 MHz, DMSO-d6): oe 11.04 (s, 1H), 10.67 (s, 1H), 8.99 (s, 1H), 8.04 (d,J= 8.4 Hz, 1H), 7.51 -7.38 (m, 4H), 7.34 (t, J= 7.6 Hz, 1H), 7.19 (t, J= 7.6 Hz, 1H), 2.83 (q, J 7.2 Hz,2H), 1.10 (t, J= 7.2 Hz, 3H); LC-MS (ESI+) m/z 437.04 (M+H) HRMS (ESI+) m/z calculated for C,9H,6C12FN4OS (M+H) 437.0400, found 437.0390.

Reference： [1]Patent: WO2015/21149,2015,A1 .Location in patent: Page/Page column 57; 67; 68
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 2746 - 2763

81
[ 13920-91-7 ]
[ 109466-87-7 ]
(2-ethylsulfanylphenyl)(2-nitro-4-trifluoromethylbenzylidene)amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
777 mg	In toluene; for 4h;Reflux;	A mixture of 500 mg of 2-nitro-4-trifluoromethylbenzaldehyde, 349 mg of <strong>[13920-91-7]2-(ethylsulfanyl)aniline</strong> and 4 ml of toluene was refluxed for 4 hoursand then concentrated under reduced pressure. The resulting residue was washed with t-butyl methyl ether to obtain 777 mg of (2-ethylsulfanylphenyl)(2-nitro-4-trifluoromethylbenzyliden e)amine.(2-Ethylsulfanylphenyl)(2-nitro-4-trifluoromethylbenzylidene)amine 1H-NMR(CDCl3) delta: 8.93(1H, s), 8.59(1H, d), 8.36(1H, s), 8.00(1H, d), 7.33-7.25(2H, m), 7.22(1H, td), 7.11(1H, d), 2.99(2H,q), 1.40(3H, t).

Reference： [1]Patent: EP2862853,2015,A1 .Location in patent: Paragraph 0300

82
[ 13920-91-7 ]
2-(2-ethylsulfonylphenyl)-6-trifluoromethyl-2H-indazole [ No CAS ]

Reference： [1]Patent: EP2862853,2015,A1

83
[ 13920-91-7 ]
3-chloro-2-(2-ethylsulfonylphenyl)-6-trifluoromethyl-2H-indazole [ No CAS ]

Reference： [1]Patent: EP2862853,2015,A1

84
[ 13920-91-7 ]
2-(2-ethylsulfanylphenyl)-6-trifluoromethyl-2H-indazole [ No CAS ]

Reference： [1]Patent: EP2862853,2015,A1

85
[ 13920-91-7 ]
4-nitro-6-(trifluoromethyl)pyridine-3-carbaldehyde [ No CAS ]
N-(2-ethylsulfanylphenyl)-1-[4-nitro-6-(trifluoromethyl)-3-pyridyl]methanimine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.319 g	In toluene; at 70℃; for 0.666667h;Microwave irradiation;	Step E: N-(2-ethylsulfanylphenyl)-1 -[4-nitro-6-(trifluoromethyl)-3-pyridyl]methanimine A mixture of 4-nitro-6-(trifluoromethyl)pyridine-3-carbaldehyde (Step D, 0.22g) and <strong>[13920-91-7]2-(ethylthio)aniline</strong> (commercially available, 0.142g ) in toluene was stirred at 70C under microwave for 40 minutes. The reaction mixture was purified by flash chromatography (isohexane and diethylether) to give N-(2-ethylsulfanylphenyl)-1 -[4-nitro-6-(trifluoromethyl)-3-pyridyl]methanimine (0.319 g). 1H NMR (300MHz,CDCI3): oe (ppm) 9.82(s, 1H), 8.97 (s, 1H), 8.25(s, 1H), 7.23 (m, 3H), 7.11(m, 1H), 2.99 (q, 2H), 1.39 (t, 3H) ppm.

Reference： [1]Patent: WO2016/20286,2016,A1 .Location in patent: Page/Page column 49; 50

86
[ 13920-91-7 ]
[ 536-74-3 ]
[ 1207-95-0 ]

Reference： [1]Advanced Synthesis and Catalysis,2016,vol. 358,p. 1746 - 1752

87
[ 13920-91-7 ]
C₈H₁₁NOS [ No CAS ]

Reference： [1]CrystEngComm,2016,vol. 18,p. 4272 - 4276

88
[ 13920-91-7 ]
[ 106-48-9 ]
4-chloro-2-((2-(ethylthio)phenyl)diazenyl)phenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With hydrogenchloride; sodium carbonate; sodium nitrite; In water;	A solution of <strong>[13920-91-7]2-(ethylthio)benzenamine</strong> (3.06g, 0.02mol) in 1:1 HCl (10mL) was cooled in an ice bath and an ice cold solution of NaNO2 (2.0g in 10mL water) was added to it under stirring. Then it was added to an ice cold solution of Na2CO3 (6g in 25mL) and 4-chlorophenol (2.56g, 0.02mol) with vigorous stirring and an orange-red precipitate was obtained. The precipitate was filtered and washed with cold water, then dried over CaCl2. The product was purified by using a silica gel (mesh 60-120) column. An orange-red band of HL was eluted by 30% (v/v) ethyl acetate-petroleum ether mixture. Evaporation of solvent under reduced pressure yielded the pure HL. Yield, 3.7g (72%). (0010) Anal. Calc.C14H13ClN2OS (HL): C, 57.43; H, 4.48; N, 9.57; S, 10.95%. Found: C, 57.24; H, 4.43; N, 9.48; S, 10.83%. IR data (KBr, cm-1): 3434 upsilon(O-H), 1421 upsilon(N=N). 1H NMR (CDCl3, 300MHz): delta (ppm): 12.67 (1H, s), 7.95 (1H, s), 7.85 (1H, d, J=8.0Hz), 7.28-7.45 (4H, m), 7.02 (1H, d, J=8.8Hz), 3.04 (2H, q, J=7.2Hz), 1.40 (3H, t, J=7.3). 13C NMR (CDCl3, 75MHz): delta (ppm): 14.02 (-S-CH2-CH3), 26.79 (-S-CH2-CH3), 116.49 (Ar-C), 119.75 (Ar-C), 124.36 (Ar-C), 125.97 (Ar-C), 127.95 (Ar-C), 131.99 (Ar-C), 132.09 (Ar-C), 132.87 (Ar-C), 137.72 (Ar-C), 138.62 (Ar-C), 147.75 (Ar-C), 150.98 (Ar-C). HRMS m/z, 293.6234 (calculated for [C14H13ClN2OS+H]+: 293.8053).

Reference： [1]Journal of Organometallic Chemistry,2017,vol. 828,p. 1 - 9

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[ 13920-91-7 ] Synthesis Path-Downstream 1~88

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