Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10194666

Structure

InChI Key MWVYOMQTCFCPHY-UHFFFAOYSA-N
Smiles CCCCCCCCCCSCCO
InChI
InChI=1S/C12H26OS/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O1S1
Molecular Weight 218.17
AlogP 3.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 41891-88-7
NORMAN SUSDAT
PubChem 96654
ChemSpider 87262.0