Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V3QG29SI0P
EPA CompTox DTXSID50168088

Structure

InChI Key HSCZLQOPSGMKTK-UHFFFAOYSA-N
Smiles CCCC(=O)OCCCSC
InChI
InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2S1
Molecular Weight 176.09
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16630-60-7
NORMAN SUSDAT
FDA SRS V3QG29SI0P
PubChem 85520
ChemSpider 77129.0