4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 259173
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1(c(=S)[nH]cc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cc[nH]c1=S
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)7-1-3-8(4-2-7)12-6-5-11-10(12)15/h1-6H,(H,11,15)(H,13,14)
• InChIKey: ZNFFXFYIHZSXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2-sulfanylidene-3H-imidazol-1-yl)benzoic acid
• Synonyms: 4-(2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11857968
• PubChem SID: 164315083
• PubChem CID: 13725714

CALCULATED PROPERTIES

• Acid pKa: 4.132006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6779615
• LogD (pH = 7.4): -1.0186977
• Log P: 2.0612118
• Molar Refractivity: 60.266 cm^3
• Polarizability: 22.911335 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%