1-(2-fluorophenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247657
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: N1(C(=NCC1=O)S)c1c(F)cccc1
• Canonical SMILES: O=C1CN=C(N1c1ccccc1F)S
• InChI: InChI=1S/C9H7FN2OS/c10-6-3-1-2-4-7(6)12-8(13)5-11-9(12)14/h1-4H,5H2,(H,11,14)
• InChIKey: NSORSWAKFDQEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655453
• PubChem SID: 164303567
• PubChem CID: 2560558

CALCULATED PROPERTIES

• Acid pKa: 5.8825727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7694231
• LogD (pH = 7.4): 0.9042278
• Log P: 1.9072344
• Molar Refractivity: 52.5855 cm^3
• Polarizability: 19.853344 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%