Molecule

ID:1639

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄S₂
Molecular Mass
212.28708
Exact Mass
212.01770086
Charge
0
InChI
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKey
MUOMBPNNVXJUGT-UKFBFLRUSA-N
Canonic Smiles
OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1S)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S
Calculated Properties
JChem
Acid pKa
8.588249
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-1.0104725
LogD (pH = 7.4)
-1.0355837
Log P
-1.0101438
Molar Refractivity
48.3538
Polarizability
19.8538
Polar Surface Area
69.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.41
LOG S
-1.42
Solubility (Water)
8.09e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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