Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30210938

Structure

InChI Key LMQXSAPNCIVZSX-UHFFFAOYSA-N
Smiles CCN(C)C(=S)SC(=S)N(C)CC
InChI
InChI=1S/C8H16N2S3/c1-5-9(3)7(11)13-8(12)10(4)6-2/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2S3
Molecular Weight 236.05
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 6.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 61900-98-9
NORMAN SUSDAT
PubChem 112773
ChemSpider 101078.0