Molecule

ID:74899

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄S
Molecular Mass
166.28316
Exact Mass
166.08162145
Charge
0
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey
GNXBFFHXJDZGEK-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)S)(C)C
Isomeric Smiles
Sc1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
6.84645
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.5931108
LogD (pH = 7.4)
3.0055413
Log P
3.6115093
Molar Refractivity
52.7337
Polarizability
20.708733
Polar Surface Area
0.0
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
No Data Available
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Molecule Details
References
Bioactivity
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