Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YL87URY6PC
EPA CompTox DTXSID60174594

Structure

InChI Key JNTVUHZXIJFHAU-UHFFFAOYSA-N
Smiles CSCCCCO
InChI
InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12O1S1
Molecular Weight 120.06
AlogP 1.12
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 20582-85-8
NORMAN SUSDAT
FDA SRS YL87URY6PC
PubChem 519793
ChemSpider 453403.0