2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 116785
• Molecular Formular: C10H10ClFN2S
• Molecular Mass: 244.7162032
• Monoisotopic Mass: 244.02372523
• SMILES: c1(CSC2=NCCN2)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CSC1=NCCN1)Cl
• InChI: InChI=1S/C10H10ClFN2S/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10/h1-3H,4-6H2,(H,13,14)
• InChIKey: BGCUMNHQGSCINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(2-chloro-6-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD06480364
• PubChem SID: 162101741
• PubChem CID: 724187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7808249
• LogD (pH = 7.4): 1.9317397
• Log P: 3.1106627
• Molar Refractivity: 61.9497 cm^3
• Polarizability: 23.495508 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.026

Product Information

• Purity: 95+%
• Salt Data: HCl