Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066591

Structure

InChI Key HTTYRACTMYJREK-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)CS
InChI
InChI=1S/C8H16O2S/c1-2-3-4-5-6-10-8(9)7-11/h11H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2S1
Molecular Weight 176.09
AlogP 2.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 20292-01-7
NORMAN SUSDAT
PubChem 88471
ChemSpider 79634.0