2-sulfanyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247694
• Molecular Formular: C10H7F3N2O2S
• Molecular Mass: 276.2349896
• Monoisotopic Mass: 276.01803313
• SMILES: N1(C(=NCC1=O)S)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: SC1=NCC(=O)N1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2S/c11-10(12,13)17-7-3-1-6(2-4-7)15-8(16)5-14-9(15)18/h1-4H,5H2,(H,14,18)
• InChIKey: ZACIQXMURWOLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 2-sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-imidazol-4-one
• Synonyms: 2-mercapto-3-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06655459
• PubChem SID: 164303604
• PubChem CID: 2560542

CALCULATED PROPERTIES

• Acid pKa: 5.7042375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0039363
• LogD (pH = 7.4): 2.1512222
• Log P: 3.1956441
• Molar Refractivity: 55.4394 cm^3
• Polarizability: 22.158571 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%