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[ CAS No. 21948-75-4 ] {[proInfo.proName]}

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Chemical Structure| 21948-75-4
Chemical Structure| 21948-75-4
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Product Details of [ 21948-75-4 ]

CAS No. :21948-75-4 MDL No. :MFCD09991490
Formula : C6H7NOS Boiling Point : -
Linear Structure Formula :- InChI Key :UWYSBYGJIUSXBJ-UHFFFAOYSA-N
M.W : 141.19 Pubchem ID :189940
Synonyms :

Calculated chemistry of [ 21948-75-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.64
TPSA : 49.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 6.48 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 17.6 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.558 mg/ml ; 0.00395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 21948-75-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21948-75-4 ]

* 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.

  • Upstream synthesis route of [ 21948-75-4 ]
  • Downstream synthetic route of [ 21948-75-4 ]

[ 21948-75-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 18438-38-5 ]
  • [ 21948-75-4 ]
  • [ 17075-14-8 ]
YieldReaction ConditionsOperation in experiment
85% With dihydrogen peroxide In water at 50℃; for 3 h; General procedure: A test tube equipped with a magnetic stirring bar was charged with thioanisole (130.3 mg, 1.0 mmol), aqueous 35percent H2O2 (247.7 mg, 2.5 mmol), and Ti-IEZ-MWW (9.9 mg). The mixture was stirred at 50°C for 3 h. The conversion and yield were determined by GC analysis of the toluene solution with biphenyl as an internal standard. The yield of methyl phenyl sulfone was>99percent, conversion of thioanisole was >99percent, and selectivity (yield/conversion) was >99percent.
84% With sodium hypochlorite pentahydrate In water; acetonitrile at 20℃; for 0.383333 h; Green chemistry General procedure: To a solution of thioanisole (1a; 248 mg, 2.0 mmol) in MeCN (10 mL) and H2O (2 mL), NaOCl·5H2O (362 mg, 2.2 mmol) was added and the mixture was stirred at r.t. for 18 min. H2O (20 mL) and CHCl3 (15mL) were added, the organic layer was separated, and the aqueous phase was extracted with CHCl3 (3 × 15 mL). The extracts were dried over anhydrous magnesium sulfate, and evaporated. The residue was purified by silica gel column chromatography (n-hexane–EtOAc, 1:2 v/v) to provide methyl phenyl sulfoxide (2a; 275 mg, 98percent) as colorless crystals. Methyl phenyl sulfone (3a; 6 mg, 2percent) was also obtained as colorless crystals.
Reference: [1] Tetrahedron, 2014, vol. 70, # 41, p. 7584 - 7592
[2] Synlett, 2015, vol. 26, # 18, p. 2547 - 2552
[3] Tetrahedron, 2014, vol. 70, # 41, p. 7584 - 7592
  • 2
  • [ 18438-38-5 ]
  • [ 21948-75-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 17, p. 3363 - 3368
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 5, p. 1086 - 1090
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 8, p. 1833 - 1838
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 8, p. 1839 - 1845
[5] Organic and Biomolecular Chemistry, 2017, vol. 15, # 12, p. 2647 - 2654
[6] Bulletin of the Chemical Society of Japan, 1990, vol. 63, p. 2620 - 2630
[7] European Journal of Organic Chemistry, 2010, # 33, p. 6409 - 6416
[8] Green Chemistry, 2017, vol. 19, # 17, p. 4061 - 4066
[9] Chim. et Ind. Sonderband 18. Congr. Chim. ind. Nancy 1938 796, 798,
[10] Synthesis, 1981, # 3, p. 204 - 206
[11] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
[12] Canadian Journal of Chemistry, 1999, vol. 77, # 4, p. 463 - 471
[13] Tetrahedron, 2004, vol. 60, # 37, p. 8153 - 8160
[14] Chemistry - A European Journal, 2007, vol. 13, # 23, p. 6674 - 6681
[15] Organic and Biomolecular Chemistry, 2011, vol. 9, # 5, p. 1337 - 1341
[16] Organic Letters, 2012, vol. 14, # 14, p. 3724 - 3727
[17] Tetrahedron Letters, 2015, vol. 56, # 28, p. 4180 - 4183
[18] European Journal of Organic Chemistry, 2017, vol. 2017, # 44, p. 6486 - 6490
  • 3
  • [ 2637-34-5 ]
  • [ 21948-75-4 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
[2] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
[3] Organic and Biomolecular Chemistry, 2011, vol. 9, # 5, p. 1337 - 1341
[4] Organic Letters, 2012, vol. 14, # 14, p. 3724 - 3727
[5] Advanced Synthesis and Catalysis, 2013, vol. 355, # 17, p. 3363 - 3368
[6] European Journal of Organic Chemistry, 2017, vol. 2017, # 44, p. 6486 - 6490
  • 4
  • [ 125556-94-7 ]
  • [ 74-88-4 ]
  • [ 21948-75-4 ]
Reference: [1] Chemistry Letters, 1989, p. 1501 - 1504
  • 5
  • [ 119993-72-5 ]
  • [ 74-88-4 ]
  • [ 21948-75-4 ]
Reference: [1] Chemistry Letters, 1989, p. 1501 - 1504
  • 6
  • [ 18438-38-5 ]
  • [ 127-65-1 ]
  • [ 21948-75-4 ]
  • [ 76468-92-3 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 16, p. 167 - 180
  • 7
  • [ 66021-66-7 ]
  • [ 76456-06-9 ]
  • [ 21948-75-4 ]
  • [ 56410-24-3 ]
  • [ 62419-04-9 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 12, p. 103 - 114
  • 8
  • [ 626-05-1 ]
  • [ 21948-75-4 ]
  • [ 10495-73-5 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 32, p. 4625 - 4628
  • 9
  • [ 109-04-6 ]
  • [ 21948-75-4 ]
  • [ 56100-22-2 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 32, p. 4625 - 4628
  • 10
  • [ 5315-25-3 ]
  • [ 21948-75-4 ]
  • [ 56100-22-2 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 32, p. 4625 - 4628
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