2-(pentylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 78984
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: n1c(c(ccc1)C(=O)O)SCCCCC
• Canonical SMILES: CCCCCSc1ncccc1C(=O)O
• InChI: InChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14)
• InChIKey: KBLCPQKUAQPOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(pentylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(pentylthio)nicotinic acid

Database IDs

• CAS Number: 175135-23-6
• MDL Number: MFCD00051683
• PubChem SID: 162043747
• PubChem CID: 2774528

CALCULATED PROPERTIES

• Acid pKa: 3.7043962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4580516
• LogD (pH = 7.4): -0.022327406
• Log P: 3.1451182
• Molar Refractivity: 62.7535 cm^3
• Polarizability: 24.032246 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%