3-(4-fluorophenyl)-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 233331
• Molecular Formular: C10H7FN2O2S
• Molecular Mass: 238.2381832
• Monoisotopic Mass: 238.02122669
• SMILES: c1(n(c(=S)[nH]c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=S)n1c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O2S/c11-6-1-3-7(4-2-6)13-8(9(14)15)5-12-10(13)16/h1-5H,(H,12,16)(H,14,15)
• InChIKey: UKSLCIJKCIRDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06335059
• PubChem SID: 164289241
• PubChem CID: 2113993

CALCULATED PROPERTIES

• Acid pKa: 3.0894165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20649637
• LogD (pH = 7.4): -1.2906768
• Log P: 2.1739573
• Molar Refractivity: 60.5315 cm^3
• Polarizability: 22.653221 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%