Molecule

ID:2154

General Information
Structure
Molecular Formula
C₁₀H₂₂O₂S
Molecular Mass
206.34548
Exact Mass
206.13405094
Charge
0
InChI
InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1
InChIKey
IRJUEMKMQDEOTQ-CYBMUJFWSA-N
Canonic Smiles
CCCCCCCC[S@@](=O)CCO
Isomeric Smiles
CCCCCCCC[S@@](=O)CCO
Calculated Properties
JChem
Acid pKa
15.181836
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3085845
LogD (pH = 7.4)
1.3085845
Log P
1.3085845
Molar Refractivity
59.3501
Polarizability
23.381144
Polar Surface Area
37.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.25
LOG S
-1.95
Solubility (Water)
2.30e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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