Molecule

ID:81140

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂OS
Molecular Mass
168.25598
Exact Mass
168.060886
Charge
0
InChI
InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChIKey
PMUOKYKJIKZPIR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2433112
LogD (pH = 7.4)
3.2433112
Log P
3.2433112
Molar Refractivity
47.0531
Polarizability
18.252775
Polar Surface Area
17.07
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
References
Bioactivity
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