Molecule

ID:5798

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂O₂S
Molecular Mass
218.35618
Exact Mass
218.13405094
Charge
0
InChI
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKey
GWOLZNVIRIHJHB-UHFFFAOYSA-N
Canonic Smiles
SCCCCCCCCCCC(=O)O
Isomeric Smiles
O=C(O)CCCCCCCCCCS
Calculated Properties
JChem
Acid pKa
4.9520173
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1926167
LogD (pH = 7.4)
1.4328526
Log P
3.8484302
Molar Refractivity
62.0359
Polarizability
24.554588
Polar Surface Area
37.3
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.48
LOG S
-4.29
Solubility (Water)
1.11e-02 g/l
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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