3-(dodecylsulfanyl)propanoic acid

• ChemBase ID: 76730
• Molecular Formular: C15H30O2S
• Molecular Mass: 274.4625
• Monoisotopic Mass: 274.1966512
• SMILES: O=C(CCSCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCSCCC(=O)O
• InChI: InChI=1S/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)
• InChIKey: VKLOPQHLJNFYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(dodecylsulfanyl)propanoic acid
• Synonyms: 3-(Dodecylthio)propanoic acid

Database IDs

• MDL Number: MFCD00087155
• PubChem SID: 162041633
• PubChem CID: 73834

CALCULATED PROPERTIES

• Acid pKa: 4.737601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7805786
• LogD (pH = 7.4): 3.0034308
• Log P: 5.611468
• Molar Refractivity: 80.4557 cm^3
• Polarizability: 31.92848 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant