Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4065440

Structure

InChI Key GJEKNELSXNSYAQ-UHFFFAOYSA-N
Smiles O=C1CCCc2c1ccs2
InChI
InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O1S1
Molecular Weight 152.03
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13414-95-4
NORMAN SUSDAT
PubChem 83418
ChemSpider 75272.0