Molecule

ID:16756

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₄S
Molecular Mass
178.2062
Exact Mass
178.0299798
Charge
0
InChI
InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChIKey
BWWAVFYRWZYKFE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCS(=O)(=O)C1
Isomeric Smiles
C1(CS(=O)(=O)CC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6564415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9423766
LogD (pH = 7.4)
-4.4239964
Log P
-1.1014961
Molar Refractivity
38.646
Polarizability
15.909825
Polar Surface Area
71.44
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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