Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TG884YY7A6
EPA CompTox DTXSID40953521

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O1S1
Molecular Weight 134.08
AlogP 1.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 31539-84-1
NORMAN SUSDAT
FDA SRS TG884YY7A6