4-ethyl-5-propylthiophene-2-carboxylic acid

• ChemBase ID: 233939
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: c1(sc(c(c1)CC)CCC)C(=O)O
• Canonical SMILES: CCCc1sc(cc1CC)C(=O)O
• InChI: InChI=1S/C10H14O2S/c1-3-5-8-7(4-2)6-9(13-8)10(11)12/h6H,3-5H2,1-2H3,(H,11,12)
• InChIKey: QIFYZRSSOKPILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335032
• PubChem SID: 164289849
• PubChem CID: 2113906

CALCULATED PROPERTIES

• Acid pKa: 3.3697357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9202132
• LogD (pH = 7.4): 0.62632996
• Log P: 4.0366983
• Molar Refractivity: 54.0276 cm^3
• Polarizability: 20.391813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 4.184

Product Information

• Purity: 95%