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

• ChemBase ID: 245344
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: N1(C(=NCC1=O)S)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN=C(N1c1ccccc1Cl)S
• InChI: InChI=1S/C9H7ClN2OS/c10-6-3-1-2-4-7(6)12-8(13)5-11-9(12)14/h1-4H,5H2,(H,11,14)
• InChIKey: DZKPCKCNHUKXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655284
• PubChem SID: 164301254
• PubChem CID: 2526752

CALCULATED PROPERTIES

• Acid pKa: 5.8920703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2332554
• LogD (pH = 7.4): 1.3681291
• Log P: 2.3685772
• Molar Refractivity: 57.1739 cm^3
• Polarizability: 22.049814 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%