Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5R34UA225G
EPA CompTox DTXSID1060502

Structure

InChI Key AIDFJGKWTOULTC-UHFFFAOYSA-N
Smiles CCCCS(=O)(=O)CCCC
InChI
InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O2S1
Molecular Weight 178.1
AlogP 2.0
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 598-04-9
NORMAN SUSDAT
FDA SRS 5R34UA225G
PubChem 69014
ChemSpider 62236.0