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[ CAS No. 597-35-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 597-35-3
Chemical Structure| 597-35-3
Structure of 597-35-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 597-35-3 ]

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Product Details of [ 597-35-3 ]

CAS No. :597-35-3 MDL No. :MFCD00007569
Formula : C4H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MBDUIEKYVPVZJH-UHFFFAOYSA-N
M.W : 122.19 Pubchem ID :69004
Synonyms :

Calculated chemistry of [ 597-35-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.31
TPSA : 42.52 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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -0.59
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.09
Solubility : 98.4 mg/ml ; 0.806 mol/l
Class : Very soluble
Log S (Ali) : 0.17
Solubility : 180.0 mg/ml ; 1.47 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.34
Solubility : 5.55 mg/ml ; 0.0454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 597-35-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 597-35-3 ]

* 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 [ 597-35-3 ]
  • Downstream synthetic route of [ 597-35-3 ]

[ 597-35-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 597-35-3 ]
  • [ 141-52-6 ]
  • [ 74-85-1 ]
  • [ 20035-08-9 ]
Reference: [1] Journal of the Chemical Society, 1930, p. 706,708
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