4,6-dimethyl-2-sulfanylpyridine-3-carboxylic acid

• ChemBase ID: 250268
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(c(c(cc(n1)C)C)C(=O)O)S
• Canonical SMILES: Cc1cc(C)c(c(n1)S)C(=O)O
• InChI: InChI=1S/C8H9NO2S/c1-4-3-5(2)9-7(12)6(4)8(10)11/h3H,1-2H3,(H,9,12)(H,10,11)
• InChIKey: ZBGCJKMWDWJDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-sulfanylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-dimethyl-2-sulfanylpyridine-3-carboxylic acid
• Synonyms: 2-mercapto-4,6-dimethylnicotinic acid

Database IDs

• CAS Number: 54364-30-6
• MDL Number: MFCD06208893
• PubChem SID: 164306178
• PubChem CID: 7130869

CALCULATED PROPERTIES

• Acid pKa: 3.3928251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3589701
• LogD (pH = 7.4): -1.7995605
• Log P: 1.7456126
• Molar Refractivity: 49.1133 cm^3
• Polarizability: 18.3727 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%