Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2X9PB2D782
EPA CompTox DTXSID60969922

Structure

InChI Key WQXXXHMEBYGSBG-UHFFFAOYSA-N
Smiles CCC1SC(SS1)CC
InChI
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12S3
Molecular Weight 180.01
AlogP 3.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 54644-28-9
NORMAN SUSDAT
FDA SRS 2X9PB2D782