Molecule

ID:11391

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₂S
Molecular Mass
168.21292
Exact Mass
168.0245005
Charge
0
InChI
InChI=1S/C8H8O2S/c9-8(10)7-4-5-2-1-3-6(5)11-7/h4H,1-3H2,(H,9,10)
InChIKey
XSFUFVBXPLWNBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)CCC2
Isomeric Smiles
c1(sc2c(c1)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.369492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5671175
LogD (pH = 7.4)
-0.72659165
Log P
2.683835
Molar Refractivity
43.0234
Polarizability
16.021322
Polar Surface Area
37.3
Rotatable Bonds
1
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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