Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3065580

Structure

InChI Key UYLKDZXJEKFFHJ-UHFFFAOYSA-N
Smiles C(SCc1ccco1)c1ccco1
InChI
InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O2S1
Molecular Weight 194.04
AlogP 3.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 26.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13678-67-6
NORMAN SUSDAT
PubChem 61659
ChemSpider 55564.0