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

• ChemBase ID: 18041
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(sc(c(c1)C)CC)C(=O)O
• Canonical SMILES: CCc1sc(cc1C)C(=O)O
• InChI: InChI=1S/C8H10O2S/c1-3-6-5(2)4-7(11-6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: SEXVSXHBZYIGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-Ethyl-4-methyl-thiophene-2-carboxylic acid; 5-ethyl-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06654975
• PubChem SID: 160981348
• PubChem CID: 3854263

CALCULATED PROPERTIES

• Molar Refractivity: 44.8256 cm^3
• Polarizability: 16.730957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.370932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0322175
• LogD (pH = 7.4): -0.26252016
• Log P: 3.147561

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%