4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 82581
• Molecular Formular: C9H10O2S2
• Molecular Mass: 214.3045
• Monoisotopic Mass: 214.01222156
• SMILES: s1c(c(c(c1SC)C=C)C)C(=O)O
• Canonical SMILES: CSc1sc(c(c1C=C)C)C(=O)O
• InChI: InChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)
• InChIKey: YYBMYUZFQKZPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 3-methyl-5-(methylthio)-4-vinylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 175202-63-8
• MDL Number: MFCD00106873
• PubChem SID: 162069700
• PubChem CID: 2778783

CALCULATED PROPERTIES

• Acid pKa: 3.1693325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2819995
• LogD (pH = 7.4): 0.13736393
• Log P: 3.5880466
• Molar Refractivity: 56.8504 cm^3
• Polarizability: 21.524324 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%