3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 73787
• Molecular Formular: C13H8ClNO2S2
• Molecular Mass: 309.79112
• Monoisotopic Mass: 308.96849818
• SMILES: s1c(c(c2ccc(cc2)Cl)c(c1SC)C#N)C(=O)O
• Canonical SMILES: N#Cc1c(SC)sc(c1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17)
• InChIKey: CCQQTQYIJRVXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 3-(4-Chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 116525-66-7
• MDL Number: MFCD00112478
• PubChem SID: 162038706
• PubChem CID: 2735791

CALCULATED PROPERTIES

• Acid pKa: 3.2954803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.258146
• LogD (pH = 7.4): 1.0182353
• Log P: 4.4452896
• Molar Refractivity: 77.7855 cm^3
• Polarizability: 30.907253 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-243°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%