1-[(2-chlorophenyl)methyl]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 246990
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: N1(C(=NCC1=O)S)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CN=C(N1Cc1ccccc1Cl)S
• InChI: InChI=1S/C10H9ClN2OS/c11-8-4-2-1-3-7(8)6-13-9(14)5-12-10(13)15/h1-4H,5-6H2,(H,12,15)
• InChIKey: RQRUVYMHSDEGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125271
• PubChem SID: 164302900
• PubChem CID: 2726677

CALCULATED PROPERTIES

• Acid pKa: 6.4286633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3903754
• LogD (pH = 7.4): 1.6436722
• Log P: 2.435092
• Molar Refractivity: 62.0089 cm^3
• Polarizability: 23.877659 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%