Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PB9B741VC3
EPA CompTox DTXSID6062127

Structure

InChI Key SJIIDWBFRZACDQ-UHFFFAOYSA-N
Smiles SCc1ncccc1
InChI
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1S1
Molecular Weight 125.03
AlogP 1.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.89
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 2044-73-7
NORMAN SUSDAT
FDA SRS PB9B741VC3
PubChem 256071
ChemSpider 224560.0