Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0E5FTM283Q
EPA CompTox DTXSID70233520

Structure

InChI Key JGGFJNSRWHKYOY-UHFFFAOYSA-N
Smiles COC(CSCC=C)OC
InChI
InChI=1S/C7H14O2S/c1-4-5-10-6-7(8-2)9-3/h4,7H,1,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O2S1
Molecular Weight 162.07
AlogP 1.52
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 84522-35-0
NORMAN SUSDAT
FDA SRS 0E5FTM283Q
PubChem 3019930
ChemSpider 2286966.0