Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40983984

Structure

InChI Key QZBBPVLBIUUYRH-UHFFFAOYSA-N
Smiles OC=1C=CC=CC1CSCC
InChI
InChI=1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12OS
Molecular Weight 168.06
AlogP 2.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 65370-06-1
NORMAN SUSDAT
PubChem 522167