5-methyl-4-propylthiophene-2-carboxylic acid

• ChemBase ID: 234660
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1(sc(c(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1cc(sc1C)C(=O)O
• InChI: InChI=1S/C9H12O2S/c1-3-4-7-5-8(9(10)11)12-6(7)2/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: BFGCRQYVYZJGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-propylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-propylthiophene-2-carboxylic acid
• Synonyms: 5-methyl-4-propylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06357375
• PubChem SID: 164290570
• PubChem CID: 3686650

CALCULATED PROPERTIES

• Acid pKa: 3.372673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4784479
• LogD (pH = 7.4): 0.18246756
• Log P: 3.5921297
• Molar Refractivity: 49.5036 cm^3
• Polarizability: 18.560083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%