Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7VPY2R5F35
EPA CompTox DTXSID00150115

Structure

InChI Key JETFNRIIPBNRAT-UHFFFAOYSA-N
Smiles CCCCSc1ccccc1
InChI
InChI=1S/C10H14S/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14S1
Molecular Weight 166.08
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1126-80-3
NORMAN SUSDAT
FDA SRS 7VPY2R5F35
PubChem 136905
ChemSpider 120651.0