Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WXN8ZSD6NL
EPA CompTox DTXSID70221346

Structure

InChI Key DIANRASGHUFPAF-UHFFFAOYSA-N
Smiles Cc1cc2c(SCCC2)cc1
InChI
InChI=1S/C10H12S/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12S1
Molecular Weight 164.07
AlogP 3.03
Hydrogen Bond Acceptor 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 71153-74-7
NORMAN SUSDAT
FDA SRS WXN8ZSD6NL
PubChem 12505468
ChemSpider 19070181.0