Molecule

ID:86458

General Information
Structure
Molecular Formula
C₉H₁₀OS₂
Molecular Mass
198.3051
Exact Mass
198.01730694
Charge
0
InChI
InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2
InChIKey
LTNPCGWCUVDEEY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1SCCS1
Isomeric Smiles
S1C(c2ccc(cc2)O)SCC1
Calculated Properties
JChem
Acid pKa
9.479826
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7358842
LogD (pH = 7.4)
2.7323515
Log P
2.7359293
Molar Refractivity
55.9223
Polarizability
21.85743
Polar Surface Area
20.23
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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