Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3A223G78P4
EPA CompTox DTXSID8059477

Structure

InChI Key QCLJODDRBGKIRW-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1[S-]
InChI
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/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 118-72-9
NORMAN SUSDAT
FDA SRS 3A223G78P4
PubChem 61045
ChemSpider 55004.0