Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7XRY329G5S
EPA CompTox DTXSID20870267

Structure

InChI Key HABNNYNSJFKZFE-UHFFFAOYSA-N
Smiles CCC(C(C)CO)S
InChI
InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O1S1
Molecular Weight 134.08
AlogP 1.32
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 227456-27-1
NORMAN SUSDAT
FDA SRS 7XRY329G5S