2-[(cyclohexylmethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 275324
• Molecular Formular: C13H17NO2S
• Molecular Mass: 251.34458
• Monoisotopic Mass: 251.09799979
• SMILES: c1(c(SCC2CCCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1SCC1CCCCC1
• InChI: InChI=1S/C13H17NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,16)
• InChIKey: RYJPISLVWPQEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylmethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(cyclohexylmethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(cyclohexylmethyl)sulfanyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11127471
• PubChem SID: 164331234
• PubChem CID: 28368440

CALCULATED PROPERTIES

• Acid pKa: 3.7039752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8037913
• LogD (pH = 7.4): 0.32345638
• Log P: 3.491387
• Molar Refractivity: 70.0239 cm^3
• Polarizability: 26.985556 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.895

Product Information

• Purity: 95%