Molecule

ID:51

General Information
Structure
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Molecular Formula
C₈H₁₄O₂S₂
Molecular Mass
206.32556
Exact Mass
206.04352169
Charge
0
InChI
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
InChIKey
AGBQKNBQESQNJD-SSDOTTSWSA-N
Canonic Smiles
OC(=O)CCCC[C@H]1SSCC1
Isomeric Smiles
S1SCC[C@H]1CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.523468
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0948822
LogD (pH = 7.4)
-0.6761287
Log P
2.1137793
Molar Refractivity
54.3714
Polarizability
21.431002
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.75
LOG S
-2.96
Solubility (Water)
2.24e-01 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
No Data Available
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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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