Molecule

ID:6232

General Information
Structure
Molecular Formula
C₁₂H₁₆O₂S
Molecular Mass
224.31924
Exact Mass
224.08710075
Charge
0
InChI
InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
InChIKey
FVTQYHVYLPKMOX-SJFBBLFCSA-N
Canonic Smiles
C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C
Isomeric Smiles
O=C1C(=C([C@@](S1)(C)/C=C(\C)/C=C/C)O)C
Calculated Properties
JChem
Acid pKa
6.8714933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.915345
LogD (pH = 7.4)
2.2926955
Log P
2.9334202
Molar Refractivity
67.6853
Polarizability
25.177893
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-3.17
Solubility (Water)
1.51e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation