Molecule

ID:76147

General Information
Structure
Molecular Formula
C₆H₆OS
Molecular Mass
126.17624
Exact Mass
126.01393581
Charge
0
InChI
InChI=1S/C6H6OS/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
InChIKey
HVXCGIPRXBJIRK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(sc1)C=O
Isomeric Smiles
s1cc(cc1C=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.112051
LogD (pH = 7.4)
2.112051
Log P
2.112051
Molar Refractivity
34.5731
Polarizability
12.660569
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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