Molecule

ID:91097

General Information
Structure
Molecular Formula
C₆H₈OS
Molecular Mass
128.19212
Exact Mass
128.02958588
Charge
0
InChI
InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
InChIKey
VMJOFTHFJMLIKL-UHFFFAOYSA-N
Canonic Smiles
OCCc1cccs1
Isomeric Smiles
s1c(ccc1)CCO
Calculated Properties
JChem
Acid pKa
15.6826725
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4074386
LogD (pH = 7.4)
1.4074386
Log P
1.4074386
Molar Refractivity
34.6292
Polarizability
13.208791
Polar Surface Area
20.23
Rotatable Bonds
2
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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