Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q4TW2MJB34
EPA CompTox DTXSID20340657

Structure

InChI Key KPOCSQCZXMATFR-UHFFFAOYSA-N
Smiles CCCCc1cscc1
InChI
InChI=1S/C8H12S/c1-2-3-4-8-5-6-9-7-8/h5-7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12S1
Molecular Weight 140.07
AlogP 3.09
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 34722-01-5
NORMAN SUSDAT
FDA SRS Q4TW2MJB34