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

Structure

InChI Key QZZBJCFNHPYNKO-UHFFFAOYSA-N
Smiles CC(C1=CC=CC=C1)S;CC(S)c1ccccc1
InChI
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.68
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6263-65-6
NORMAN SUSDAT