2-(phenylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 79244
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: S(c1c(cccn1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1Sc1ccccc1
• InChI: InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChIKey: MGIDOIDQQMOYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(phenylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(phenylthio)nicotinic acid

Database IDs

• CAS Number: 35620-72-5
• MDL Number: MFCD00052110
• PubChem SID: 162044007
• PubChem CID: 725029

CALCULATED PROPERTIES

• Acid pKa: 3.6540985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3421161
• LogD (pH = 7.4): -0.13127394
• Log P: 3.1963632
• Molar Refractivity: 64.1549 cm^3
• Polarizability: 24.399973 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%