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

• ChemBase ID: 118740
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: C1(=NCCN1)SCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSC1=NCCN1
• InChI: InChI=1S/C10H11ClN2S/c11-9-3-1-2-8(6-9)7-14-10-12-4-5-13-10/h1-3,6H,4-5,7H2,(H,12,13)
• InChIKey: UCAFMRHQNWJBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06480361
• PubChem SID: 162098687
• PubChem CID: 23685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63783646
• LogD (pH = 7.4): 1.7876204
• Log P: 2.9679608
• Molar Refractivity: 61.7333 cm^3
• Polarizability: 23.776175 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.914

Product Information

• Purity: 95+%
• Salt Data: HCl