Molecule

ID:86084

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂S₂
Molecular Mass
174.24064
Exact Mass
173.98092143
Charge
0
InChI
InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
FWFWUSLBIIIIEN-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1SC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.34413
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.19702575
LogD (pH = 7.4)
-1.0784498
Log P
2.3379233
Molar Refractivity
42.1229
Polarizability
16.300587
Polar Surface Area
37.3
Rotatable Bonds
2
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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