Molecule

ID:65191

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₃S
Molecular Mass
176.23338
Exact Mass
176.05071524
Charge
0
InChI
InChI=1S/C7H12O3S/c1-7(2)3-6(8)4-11(9,10)5-7/h3-5H2,1-2H3
InChIKey
RULWVKKLHBPNMJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)CS(=O)(=O)C1
Isomeric Smiles
C1(C)(C)CC(=O)CS(=O)(=O)C1
Calculated Properties
JChem
Acid pKa
8.906348
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.08520048
LogD (pH = 7.4)
0.072061375
Log P
0.0853706
Molar Refractivity
41.6017
Polarizability
17.205603
Polar Surface Area
51.21
Rotatable Bonds
0
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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