Molecule

ID:2988

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₂S
Molecular Mass
156.20222
Exact Mass
156.0245005
Charge
0
InChI
InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
InChIKey
NVSONFIVLCXXDH-UHFFFAOYSA-N
Canonic Smiles
O[S@@](=O)Cc1ccccc1
Isomeric Smiles
O[S@@](=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
0.08822066
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.088293
LogD (pH = 7.4)
-1.0885961
Log P
1.1752
Molar Refractivity
40.2386
Polarizability
16.225063
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.64
LOG S
-1.27
Solubility (Water)
8.47e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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