3-(DODECYLTHIO)PROPIONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JO2D9SOE2R
EPA CompTox DTXSID80883676

Structure

InChI Key VKLOPQHLJNFYKK-UHFFFAOYSA-N
Smiles O=C(O)CCSCCCCCCCCCCCC
InChI
InChI=1/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H30O2S
Molecular Weight 274.2
AlogP 5.12
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 37.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1462-52-8
NORMAN SUSDAT
FDA SRS JO2D9SOE2R
PubChem 73834
CONTENTS