2-(ethylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 262769
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C(=O)(c1cc(ncc1)SCC)O
• Canonical SMILES: CCSc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C8H9NO2S/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: KWHSFDDEONYSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(ethylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 2-(ethylsulfanyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11136034
• PubChem SID: 164318679
• PubChem CID: 28412638

CALCULATED PROPERTIES

• Acid pKa: 3.5897949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020269325
• LogD (pH = 7.4): -1.459092
• Log P: 1.888861
• Molar Refractivity: 49.0275 cm^3
• Polarizability: 18.518614 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%