3-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 271675
• Molecular Formular: C6H6O2S2
• Molecular Mass: 174.24064
• Monoisotopic Mass: 173.98092143
• SMILES: c1(c(ccs1)SC)C(=O)O
• Canonical SMILES: CSc1ccsc1C(=O)O
• InChI: InChI=1S/C6H6O2S2/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: XQKCWVLJMUAEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 3-(methylsulfanyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18089407
• PubChem SID: 164327585
• PubChem CID: 13415225

CALCULATED PROPERTIES

• Acid pKa: 3.2750485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03457992
• LogD (pH = 7.4): -1.2593397
• Log P: 2.1719272
• Molar Refractivity: 42.963 cm^3
• Polarizability: 16.289347 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%