Molecule

ID:44222

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂OS₂
Molecular Mass
212.33168
Exact Mass
212.032957
Charge
0
InChI
InChI=1S/C10H12OS2/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5,11H,6-7H2,1H3
InChIKey
QTPANKHZSIPRCL-UHFFFAOYSA-N
Canonic Smiles
CC1(SCCS1)c1ccc(cc1)O
Isomeric Smiles
C1(SCCS1)(c1ccc(cc1)O)C
Calculated Properties
JChem
Acid pKa
9.4764595
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9568734
LogD (pH = 7.4)
2.9533136
Log P
2.956919
Molar Refractivity
60.8999
Polarizability
23.702387
Polar Surface Area
20.23
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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