Molecule

ID:79492

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆S₂
Molecular Mass
212.37474
Exact Mass
212.06934251
Charge
0
InChI
InChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3
InChIKey
FDLRLJPEBZYMMO-UHFFFAOYSA-N
Canonic Smiles
SCc1c(C)cc(c(c1C)CS)C
Isomeric Smiles
SCc1c(cc(c(c1C)CS)C)C
Calculated Properties
JChem
Acid pKa
9.625167
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
4.481519
LogD (pH = 7.4)
4.479153
Log P
4.4815493
Molar Refractivity
66.8706
Polarizability
25.446346
Polar Surface Area
0.0
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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