4-ethyl-5-methylthiophene-3-carboxylic acid

• ChemBase ID: 25739
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(c(c(sc1)C)CC)C(=O)O
• Canonical SMILES: CCc1c(C)scc1C(=O)O
• InChI: InChI=1S/C8H10O2S/c1-3-6-5(2)11-4-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: PLGXACUSGWZNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 4-ethyl-5-methylthiophene-3-carboxylic acid
• Synonyms: 4-Ethyl-5-methylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 884497-34-1
• MDL Number: MFCD03419845
• PubChem SID: 160989046
• PubChem CID: 3427251

CALCULATED PROPERTIES

• Acid pKa: 3.3391085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86944216
• LogD (pH = 7.4): -0.40239754
• Log P: 3.0151215
• Molar Refractivity: 45.1185 cm^3
• Polarizability: 16.72612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%