Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JB8R8DYZ2D
EPA CompTox DTXSID70335472

Structure

InChI Key IXJMGVJLUBBAQW-UHFFFAOYSA-N
Smiles CCCSSSCC=C
InChI
InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12S3
Molecular Weight 180.01
AlogP 3.61
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 33922-73-5
NORMAN SUSDAT
FDA SRS JB8R8DYZ2D