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

• ChemBase ID: 247676
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: N1(c2c(C(F)(F)F)cccc2)C(=NCC1=O)S
• Canonical SMILES: O=C1CN=C(N1c1ccccc1C(F)(F)F)S
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)6-3-1-2-4-7(6)15-8(16)5-14-9(15)17/h1-4H,5H2,(H,14,17)
• InChIKey: KGXRJPBGYNJIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655456
• PubChem SID: 164303586
• PubChem CID: 2560552

CALCULATED PROPERTIES

• Acid pKa: 5.741847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4632008
• LogD (pH = 7.4): 1.6056949
• Log P: 2.642381
• Molar Refractivity: 58.3428 cm^3
• Polarizability: 21.373459 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%