Molecule

ID:3410

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O₂S₂
Molecular Mass
208.34144
Exact Mass
208.05917175
Charge
0
InChI
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1
InChIKey
IZFHEQBZOYJLPK-SSDOTTSWSA-N
Canonic Smiles
SCC[C@@H](CCCCC(=O)O)S
Isomeric Smiles
C(=O)(O)CCCC[C@H](CCS)S
Calculated Properties
JChem
LogD (pH = 7.4)
-0.25
LogD (pH = 5.5)
1.51
Log P
2.20
Rotatable Bonds
7
H Donor
3
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.91
Polar Surface Area
37.30
Polarizability
23.23
Molar Refractivity
55.94
LOG S
-2.01
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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