4-ethyl-5-methylthiophene-2-carboxylic acid

• ChemBase ID: 235620
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(sc(c(c1)CC)C)C(=O)O
• Canonical SMILES: CCc1cc(sc1C)C(=O)O
• InChI: InChI=1S/C8H10O2S/c1-3-6-4-7(8(9)10)11-5(6)2/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: GSSWLCSRUGMXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-ethyl-5-methylthiophene-2-carboxylic acid
• Synonyms: 4-ethyl-5-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06357836
• PubChem SID: 164291530
• PubChem CID: 2512481

CALCULATED PROPERTIES

• Acid pKa: 3.3727484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.033951
• LogD (pH = 7.4): -0.262083
• Log P: 3.147561
• Molar Refractivity: 44.9026 cm^3
• Polarizability: 16.7309 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%