Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233881

Structure

InChI Key GUPNPBPAAVCQLZ-UHFFFAOYSA-N
Smiles CCOC(CSCC=C)OCC
InChI
InChI=1S/C9H18O2S/c1-4-7-12-8-9(10-5-2)11-6-3/h4,9H,1,5-8H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2S1
Molecular Weight 190.1
AlogP 2.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 84824-84-0
NORMAN SUSDAT
PubChem 3020158
ChemSpider 2287131.0