Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YM62E59XQ7
EPA CompTox DTXSID6061232

Structure

InChI Key JONTXEXBTWSUKE-UHFFFAOYSA-N
Smiles NCCSCCN
InChI
InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H12N2S1
Molecular Weight 120.07
AlogP -0.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 52.04
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 871-76-1
NORMAN SUSDAT
FDA SRS YM62E59XQ7
PubChem 70096
ChemSpider 63284.0