Molecule

ID:448

General Information
Structure
MolImage
Molecular Formula
C₄H₆O₄S₂
Molecular Mass
182.21804
Exact Mass
181.97075067
Charge
0
InChI
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
InChIKey
ACTRVOBWPAIOHC-UHFFFAOYSA-N
Canonic Smiles
SC(C(C(=O)O)S)C(=O)O
Isomeric Smiles
SC(C(S)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3712347
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1819494
LogD (pH = 7.4)
-5.1027217
Log P
0.25882706
Molar Refractivity
38.4674
Polarizability
15.464712
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-1.87
Solubility (Water)
2.43e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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