Molecule

ID:37618

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₂S
Molecular Mass
216.68456
Exact Mass
216.00117821
Charge
0
InChI
InChI=1S/C9H9ClO2S/c10-8-3-1-7(2-4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
SAYBRQDMVZLOPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(O)CSCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.8709736
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9812844
LogD (pH = 7.4)
-0.6133767
Log P
2.6149688
Molar Refractivity
54.5905
Polarizability
21.322117
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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