Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HXX5LM4J4E
EPA CompTox DTXSID30218696

Structure

InChI Key JYRXPFCUABYLPD-UHFFFAOYSA-N
Smiles CCN(CC)C(=S)SC
InChI
InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13N1S2
Molecular Weight 163.05
AlogP 1.98
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 3.24
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 686-07-7
NORMAN SUSDAT
FDA SRS HXX5LM4J4E
PubChem 12704
ChemSpider 12182.0