hexadecanethioic S-acid

• ChemBase ID: 178570
• Molecular Formular: C16H32OS
• Molecular Mass: 272.48968
• Monoisotopic Mass: 272.21738664
• SMILES: SC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)S
• InChI: InChI=1S/C16H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
• InChIKey: KPUXJBYSYFEKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanethioic S-acid
• IUPAC Traditional name: hexadecanethioic S-acid
• Synonyms: Hexadecanethioic Acid; Thiopalmitic Acid

Database IDs

• CAS Number: 7530-93-0
• PubChem SID: 164234480
• PubChem CID: 444210

CALCULATED PROPERTIES

• Acid pKa: 0.6042454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6271863
• LogD (pH = 7.4): 5.627116
• Log P: 6.7700973
• Molar Refractivity: 83.4974 cm^3
• Polarizability: 33.39806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T368070

Thiopalmitic acid acts as an antioxidant and free radical scavenger in lipid peroxidation carried out by rat liver microsomes.

REFERENCES

• Tanaka, M. et al.: Biol. Pharm. Bull. 17, 1151 (1994)
• Tanaka, M. Biol. Pharm. Bull. 19, 678 (1996).