Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3068467

Structure

InChI Key LMDIIDPLWVGXKM-UHFFFAOYSA-N
Smiles CCCCCCCCCCOC(=O)CS
InChI
InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h15H,2-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2S1
Molecular Weight 232.15
AlogP 3.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 45163-99-3
NORMAN SUSDAT
PubChem 170755
ChemSpider 149287.0