4,5-dihydrothiophene-2-carboxylic acid

• ChemBase ID: 275390
• Molecular Formular: C5H6O2S
• Molecular Mass: 130.16494
• Monoisotopic Mass: 130.00885043
• SMILES: C1(=CCCS1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCS1
• InChI: InChI=1S/C5H6O2S/c6-5(7)4-2-1-3-8-4/h2H,1,3H2,(H,6,7)
• InChIKey: WPEQQGAEXCVOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydrothiophene-2-carboxylic acid
• IUPAC Traditional name: 4,5-dihydrothiophene-2-carboxylic acid
• Synonyms: 4,5-dihydrothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18451587
• PubChem SID: 164331300
• PubChem CID: 13152947

CALCULATED PROPERTIES

• Acid pKa: 4.071729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.716612
• LogD (pH = 7.4): -2.3923573
• Log P: 0.7241373
• Molar Refractivity: 34.0279 cm^3
• Polarizability: 12.603557 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%