Molecule

ID:33358

General Information
Structure
Molecular Formula
C₉H₈O₂S₂
Molecular Mass
212.28862
Exact Mass
211.9965715
Charge
0
InChI
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
XBEIANFIOZTEDE-UHFFFAOYSA-N
Canonic Smiles
S=C(c1ccccc1)SCC(=O)O
Isomeric Smiles
C(=S)(SCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.1910076
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4606715
LogD (pH = 7.4)
-0.25168377
Log P
2.7878714
Molar Refractivity
58.6021
Polarizability
22.875801
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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