Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y3900RBK51
EPA CompTox DTXSID1061106

Structure

InChI Key OFQPKKGMNWASPN-UHFFFAOYSA-N
Smiles CSCc1ccccc1
InChI
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.55
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 766-92-7
NORMAN SUSDAT
FDA SRS Y3900RBK51
PubChem 13016
ChemSpider 12475.0