Molecule

ID:109816

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂O₂S
Molecular Mass
218.35618
Exact Mass
218.13405094
Charge
0
InChI
InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
InChIKey
ZHUWXKIPGGZNJW-UHFFFAOYSA-N
Canonic Smiles
SCCC(=O)OCCCCCC(C)C
Isomeric Smiles
CC(C)CCCCCOC(=O)CCS
Calculated Properties
JChem
Acid pKa
10.111909
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5382967
LogD (pH = 7.4)
3.537525
Log P
3.5383065
Molar Refractivity
62.0682
Polarizability
24.808733
Polar Surface Area
26.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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