Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WUI5ZA7FV3
EPA CompTox DTXSID5065560

Structure

InChI Key AMNLXDDJGGTIPL-UHFFFAOYSA-N
Smiles Cc1cc(C)c(S)cc1
InChI
InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13616-82-5
NORMAN SUSDAT
FDA SRS WUI5ZA7FV3
PubChem 83617
ChemSpider 75443.0