3-phenyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 246845
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(n(c(=S)[nH]c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)8-6-11-10(15)12(8)7-4-2-1-3-5-7/h1-6H,(H,11,15)(H,13,14)
• InChIKey: YXIZTCTXXDBABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99361-29-2
• MDL Number: MFCD06655357
• PubChem SID: 164302755
• PubChem CID: 4961977

CALCULATED PROPERTIES

• Acid pKa: 3.4466612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.011654595
• LogD (pH = 7.4): -1.3610371
• Log P: 2.0312555
• Molar Refractivity: 60.3151 cm^3
• Polarizability: 22.940039 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%