Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9WA374O44P
EPA CompTox DTXSID1046974

Structure

InChI Key KWWZHCSQVRVQGF-UHFFFAOYSA-N
Smiles OCCSc1ccccc1
InChI
InChI=1S/C8H10OS/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O1S1
Molecular Weight 154.05
AlogP 1.77
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 699-12-7
NORMAN SUSDAT
FDA SRS 9WA374O44P
PubChem 69685
ChemSpider 62886.0