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[ CAS No. 110199-16-1 ] {[proInfo.proName]}

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Chemical Structure| 110199-16-1
Chemical Structure| 110199-16-1
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Product Details of [ 110199-16-1 ]

CAS No. :110199-16-1 MDL No. :MFCD06658213
Formula : C6H11NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :CWIZUGZKLJDJLE-YFKPBYRVSA-N
M.W : 161.29 Pubchem ID :13922954
Synonyms :

Calculated chemistry of [ 110199-16-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.94
TPSA : 69.42 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.02 mg/ml ; 0.00634 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0713 mg/ml ; 0.000442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 4.59 mg/ml ; 0.0284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 110199-16-1 ]

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 [ 110199-16-1 ]

* 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 [ 110199-16-1 ]
  • Downstream synthetic route of [ 110199-16-1 ]

[ 110199-16-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 75-15-0 ]
  • [ 4276-09-9 ]
  • [ 110199-16-1 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 1, p. 29 - 33
[2] European Journal of Organic Chemistry, 2016, vol. 2016, # 4, p. 688 - 692
[3] Journal of the American Chemical Society, 2017, vol. 139, # 44, p. 15636 - 15639
[4] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8900 - 8903
  • 2
  • [ 950513-93-6 ]
  • [ 64-17-5 ]
  • [ 110199-16-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 34, p. 8336 - 8350
  • 3
  • [ 640-68-6 ]
  • [ 110199-16-1 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8900 - 8903
[2] European Journal of Organic Chemistry, 2016, vol. 2016, # 4, p. 688 - 692
[3] European Journal of Organic Chemistry, 2017, vol. 2017, # 1, p. 29 - 33
  • 4
  • [ 42163-70-2 ]
  • [ 110199-16-1 ]
  • [ 76186-04-4 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 2, p. 723 - 726
[2] Chirality, 2018, vol. 30, # 1, p. 74 - 84
  • 5
  • [ 950513-92-5 ]
  • [ 64-17-5 ]
  • [ 950513-94-7 ]
  • [ 110199-16-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 34, p. 8336 - 8350
  • 6
  • [ 1293368-27-0 ]
  • [ 110199-16-1 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8900 - 8903
  • 7
  • [ 42163-70-2 ]
  • [ 110199-16-1 ]
  • [ 76186-04-4 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 2, p. 723 - 726
[2] Chirality, 2018, vol. 30, # 1, p. 74 - 84
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