Molecule

ID:89998

General Information
Structure
Molecular Formula
C₈H₁₆O₂S
Molecular Mass
176.27644
Exact Mass
176.08710075
Charge
0
InChI
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKey
JUCARGIKESIVLB-UHFFFAOYSA-N
Canonic Smiles
CCCC(CCOC(=O)C)S
Isomeric Smiles
O(CCC(CCC)S)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.81
LogD (pH = 5.5)
1.82
Log P
1.82
Rotatable Bonds
6
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
9.05
Polar Surface Area
26.30
Polarizability
20.29
Molar Refractivity
48.19
LOG S
-2.01
Data Source
Names and Identifiers
Registration numbers
Properties
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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