Molecule

ID:8381

General Information
Structure
Molecular Formula
C₆H₆OS
Molecular Mass
126.17624
Exact Mass
126.01393581
Charge
0
InChI
InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey
WYJOVVXUZNRJQY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccs1
Isomeric Smiles
O=C(c1sccc1)C
Calculated Properties
JChem
Acid pKa
14.958115
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4437747
LogD (pH = 7.4)
1.4437747
Log P
1.4437747
Molar Refractivity
33.3507
Polarizability
12.741494
Polar Surface Area
17.07
Rotatable Bonds
1
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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