1-(3-chlorophenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247668
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: N1(C(=NCC1=O)S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=NCC1=O)S
• InChI: InChI=1S/C9H7ClN2OS/c10-6-2-1-3-7(4-6)12-8(13)5-11-9(12)14/h1-4H,5H2,(H,11,14)
• InChIKey: OQIMHAMJYXODDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655455
• PubChem SID: 164303578
• PubChem CID: 2560555

CALCULATED PROPERTIES

• Acid pKa: 5.900931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2355447
• LogD (pH = 7.4): 1.37055
• Log P: 2.3685772
• Molar Refractivity: 57.1739 cm^3
• Polarizability: 22.035217 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%