Molecule

ID:86390

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀OS₂
Molecular Mass
198.3051
Exact Mass
198.01730694
Charge
0
InChI
InChI=1S/C9H10OS2/c1-7(10)3-4-8-5-6-9(11-2)12-8/h3-6H,1-2H3
InChIKey
FHFFGJSNNRDCMS-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(s1)/C=C/C(=O)C
Isomeric Smiles
s1c(ccc1/C=C/C(=O)C)SC
Calculated Properties
JChem
Acid pKa
19.801157
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1728063
LogD (pH = 7.4)
3.1728063
Log P
3.1728063
Molar Refractivity
55.4197
Polarizability
21.150064
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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