Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 41Z7B950JJ
EPA CompTox DTXSID9065578

Structure

InChI Key RESBOJMQOGJOMW-UHFFFAOYSA-N
Smiles O1C(SC)=CC=C1C
InChI
InChI=1/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8OS
Molecular Weight 128.03
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 13.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13678-59-6
NORMAN SUSDAT
FDA SRS 41Z7B950JJ
PubChem 61657