2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 116576
• Molecular Formular: C10H10Cl2N2S
• Molecular Mass: 261.1708
• Monoisotopic Mass: 259.99417469
• SMILES: C1(=NCCN1)SCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CSC1=NCCN1
• InChI: InChI=1S/C10H10Cl2N2S/c11-8-2-1-7(5-9(8)12)6-15-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: BARIUPBFDQHVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(3,4-dichlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD16661055
• PubChem SID: 162101831
• PubChem CID: 409779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2418811
• LogD (pH = 7.4): 2.3916652
• Log P: 3.5720055
• Molar Refractivity: 66.5381 cm^3
• Polarizability: 25.704672 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.504

Product Information

• Purity: 95+%
• Salt Data: HBr