2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 118737
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: C1(=NCCN1)SCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C10H11ClN2S/c11-9-3-1-8(2-4-9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
• InChIKey: KXOKIZTXQBGWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(4-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD01114536
• PubChem SID: 162099228
• PubChem CID: 413475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63783497
• LogD (pH = 7.4): 1.787613
• Log P: 2.9679608
• Molar Refractivity: 61.7333 cm^3
• Polarizability: 23.775635 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.877

Product Information

• Purity: 95+%
• Salt Data: HCl