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[ CAS No. 6339-87-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6339-87-3
Chemical Structure| 6339-87-3
Chemical Structure| 6339-87-3
Structure of 6339-87-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6339-87-3 ]

CAS No. :6339-87-3 MDL No. :MFCD00185853
Formula : C4H5NO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :KTFDYVNEGTXQCV-UHFFFAOYSA-N
M.W : 163.22 Pubchem ID :72881
Synonyms :

Calculated chemistry of [ 6339-87-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.31
TPSA : 96.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : -0.86
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.01
Solubility : 15.8 mg/ml ; 0.0967 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 8.51 mg/ml ; 0.0522 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.22
Solubility : 9.77 mg/ml ; 0.0598 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 6339-87-3 ]

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

Application In Synthesis of [ 6339-87-3 ]

* 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 [ 6339-87-3 ]
  • Downstream synthetic route of [ 6339-87-3 ]

[ 6339-87-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 16629-19-9 ]
  • [ 6339-87-3 ]
YieldReaction ConditionsOperation in experiment
77% With ammonium hydroxide In water at 50℃; for 0.25 h; Example 2Preparation of thiophene-2-sulphonamide[00156] Thiophene-2-sulfonyl chloride (0.5 g, 2.74 mmol) was added in a 25 percent ammonium hydroxide solution (5 ml_, 33.45 mmol) refluxing at 50 °C, and stirred for 15 minutes. The reaction mixture was filtered while boiling and the residue was washed with boiling 25percent ammonium hydroxide aqueous solution. Ammonium hydroxide solution was removed in vacuo until the ammonia smell disappeared and the target compound was re-crystallised from water (0.328 g, 77percent) as a white solid; mp 145 - 146 °C; vmax (KBr) 3290 (N-H), 3224 (N-H); δΗ (400 MHz, DMSO-de) 7.15 (1 H, dd, J 5.0, 3.7, C(4)H), 7.55 (1 H, dd, J 3.7, 1 .4, C(3)H), 7.66 (2H, s, NH2), 7.85 (1 H, dd, J 5.0, 1 .4, C(5)H); 5C (100 MHz, DMSO-d6) 127.3, 130.0, 131 .1 , 145.7; m/z (ESI") 162 ([M-H] ", 100 percent); HRMS (ESI") C4H4N02S2" ([M-H] ") requires 161 .9689; found 161 .9695.
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 10, p. 3238 - 3239
[2] Patent: WO2011/55142, 2011, A2, . Location in patent: Page/Page column 47
[3] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 111 - 120
[4] Phosphorus and Sulfur and the Related Elements, 1980, vol. 8, p. 197 - 200
[5] Justus Liebigs Annalen der Chemie, 1933, vol. 501, p. 174,182
[6] Phosphorus and Sulfur and the Related Elements, 1980, vol. 8, p. 197 - 200
[7] Russian Journal of Organic Chemistry, 2003, vol. 39, # 9, p. 1334 - 1337
[8] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 617 - 620
[9] Patent: US6472406, 2002, B1,
[10] Patent: US5302724, 1994, A,
[11] Patent: US2004/29836, 2004, A1,
[12] Patent: US2004/82546, 2004, A1,
[13] Patent: US6884791, 2005, B2,
[14] Patent: WO2003/99316, 2003, A1, . Location in patent: Page 59
[15] Patent: WO2008/64061, 2008, A1, . Location in patent: Page/Page column 64
[16] Journal of Organic Chemistry, 2015, vol. 80, # 4, p. 2448 - 2454
[17] Patent: US2008/119461, 2008, A1, . Location in patent: Page/Page column 30
  • 2
  • [ 7774-74-5 ]
  • [ 6339-87-3 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2599 - 2602
  • 3
  • [ 100342-30-1 ]
  • [ 6339-87-3 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 24, p. 4523 - 4525
[2] Synthetic Communications, 2005, vol. 35, # 3, p. 417 - 425
  • 4
  • [ 75241-05-3 ]
  • [ 6339-87-3 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 57, # 1/2, p. 75 - 81
  • 5
  • [ 16629-19-9 ]
  • [ 7051-34-5 ]
  • [ 6339-87-3 ]
Reference: [1] Patent: US2004/48802, 2004, A1,
[2] Patent: US2009/274648, 2009, A1,
[3] Patent: US2009/304626, 2009, A1,
  • 6
  • [ 75241-05-3 ]
  • [ 110-83-8 ]
  • [ 6339-87-3 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1980, vol. 8, p. 197 - 200
  • 7
  • [ 64902-33-6 ]
  • [ 6339-87-3 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 25, p. 7022 - 7028
  • 8
  • [ 188290-36-0 ]
  • [ 6339-87-3 ]
Reference: [1] Synthesis, 1986, vol. No. 12, p. 1031 - 1032
  • 9
  • [ 38695-60-2 ]
  • [ 6339-87-3 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 39, p. 7201 - 7204
  • 10
  • [ 6339-87-3 ]
  • [ 708-06-5 ]
  • [ 307543-71-1 ]
YieldReaction ConditionsOperation in experiment
57% With tetraethoxy orthosilicate In ethanol at 150℃; for 6 h; A 25 mL round bottom flask containing a mixture of A-106 (2.81 g, 13.5 mmol) and A30 107 (2.00 g, 12.3 mmol) was treated with tetraethyl orthosilicate (2.81 g, 13.5 mmol) and fittedwith a small distillation head and receiving flask. The reaction was heated to 150°C for 6 hours while ethanol was collected in the receiving flask. After cooling to room temperature, the solid formed in the reaction flask was filtered and washed with 100 ml of diethyl ether. Purification by recrystallization (from a 1:3 mixture of ethyl acetate:dichloromethane) afforded pure STF-083010 as green crystals (2.21 g, 57percent): ‘H NMR (400 MHz, CDC13) ö 12.65 (s, 1H), 9.99 (s,1H), 8.20 (d, J= 8.5 Hz, 1H), 8.00 (d, J= 9.1 Hz, 1H), 7.82 (d, J 4.5 Hz, 1H), 7.80 (d, J 8.8Hz, 1H), 7.72 (d, J= 5.0 Hz, 1H), 7.65 (t, J 7.7 Hz, 1H), 7.46 (t, J 7.5 Hz, 1H), 7.16 (d, J8.8 Hz, 1H), 7.15 (t, J 4.5 Hz, 1H)); ‘3C NMR (101 MHz, CDC13) ö 167.0, 165.9, 140.3, 139.4,134.3, 134.2, 133.5, 129.9, 129.7, 128.3, 128.1, 125.1, 119.9, 119.4 108.2; HRMS (ESI-TOF) m/z [M + H] calculated for C,5H,2N03S2 318.0259, found 318.0263.
Reference: [1] Patent: WO2014/176348, 2014, A1, . Location in patent: Page/Page column 51; 52
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