Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6U28WH7DFM
EPA CompTox DTXSID50165219

Structure

InChI Key JGJDEWXZEIHBNW-UHFFFAOYSA-N
Smiles O=C1c2ccccc2SCc2c1cccc2
InChI
InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10O1S1
Molecular Weight 226.05
AlogP 3.52
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1531-77-7
NORMAN SUSDAT
FDA SRS 6U28WH7DFM
PubChem 73741
ChemSpider 66383.0