Molecule

ID:116821

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂S
Molecular Mass
160.23398
Exact Mass
160.05580062
Charge
0
InChI
InChI=1S/C7H12O2S/c8-7(9)5-10-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
InChIKey
AQBGEIPMIKWXMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC1CCCC1
Isomeric Smiles
C(=O)(CSC1CCCC1)O
Calculated Properties
JChem
Acid pKa
4.530345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5246741
LogD (pH = 7.4)
-1.2469087
Log P
1.5373749
Molar Refractivity
41.6355
Polarizability
16.492535
Polar Surface Area
37.3
Rotatable Bonds
3
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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