Molecule

ID:1632

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈O₅S
Molecular Mass
238.30122
Exact Mass
238.08749468
Charge
0
InChI
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey
BPHPUYQFMNQIOC-ZEBDFXRSSA-N
Canonic Smiles
OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CC(C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.480839
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.0125945
LogD (pH = 7.4)
-1.012598
Log P
-1.0125945
Molar Refractivity
56.0606
Polarizability
22.944511
Polar Surface Area
90.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.11
LOG S
-0.27
Solubility (Water)
1.28e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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