Molecule

ID:70549

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)
InChIKey
AGBQKNBQESQNJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCC1SSCC1
Isomeric Smiles
C(=O)(CCCCC1SSCC1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.68
LogD (pH = 5.5)
1.09
Log P
2.11
Rotatable Bonds
5
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.52
Polar Surface Area
37.30
Polarizability
22.00
Molar Refractivity
54.37
LOG S
-2.93
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
No Data Available
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Molecule Details
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References
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Bioactivity
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