2-(benzylsulfanyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 116570
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: C1(=NCCN1)SCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C10H12N2S/c1-2-4-9(5-3-1)8-13-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
• InChIKey: UMIMRBZSSFFXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(benzylsulfanyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(benzylthio)-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD00278183
• PubChem SID: 162102385
• PubChem CID: 409780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.033790257
• LogD (pH = 7.4): 1.1835682
• Log P: 2.3639162
• Molar Refractivity: 56.9285 cm^3
• Polarizability: 21.9195 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.285

Product Information

• Purity: 95+%
• Salt Data: HCl