3,5-dimethylthiophene-2-carboxylic acid

• ChemBase ID: 18110
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(c(cc(s1)C)C)C(=O)O
• Canonical SMILES: Cc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C7H8O2S/c1-4-3-5(2)10-6(4)7(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: QGQBKGYXFUDGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylthiophene-2-carboxylic acid
• Synonyms: 3,5-Dimethyl-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD04037368
• PubChem SID: 160981417
• PubChem CID: 819558

CALCULATED PROPERTIES

• Acid pKa: 3.203331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42882872
• LogD (pH = 7.4): -0.7418629
• Log P: 2.7029922
• Molar Refractivity: 40.3016 cm^3
• Polarizability: 14.905018 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false