Molecule

ID:104705

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₄S
Molecular Mass
178.2062
Exact Mass
178.0299798
Charge
0
InChI
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey
ODJQKYXPKWQWNK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSCCC(=O)O
Isomeric Smiles
OC(=O)CCSCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8559005
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1384962
LogD (pH = 7.4)
-5.5442767
Log P
0.44601566
Molar Refractivity
40.5581
Polarizability
16.025719
Polar Surface Area
74.6
Rotatable Bonds
6
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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