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

• ChemBase ID: 116578
• Molecular Formular: C10H10Cl2N2S
• Molecular Mass: 261.1708
• Monoisotopic Mass: 259.99417469
• SMILES: C1(=NCCN1)SCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CSC1=NCCN1
• InChI: InChI=1S/C10H10Cl2N2S/c11-8-2-1-7(9(12)5-8)6-15-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: WVQKHUPKDYYVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06480362
• PubChem SID: 162101675
• PubChem CID: 1711661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2419758
• LogD (pH = 7.4): 2.392134
• Log P: 3.5720055
• Molar Refractivity: 66.5381 cm^3
• Polarizability: 25.680338 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: HCl