Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8A56UF58KZ
EPA CompTox DTXSID20179464

Structure

InChI Key IUSDGVJFDZRIBR-UHFFFAOYSA-N
Smiles SCCCc1ccccc1
InChI
InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12S1
Molecular Weight 152.07
AlogP 2.55
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 24734-68-7
NORMAN SUSDAT
FDA SRS 8A56UF58KZ
PubChem 90596
ChemSpider 81798.0