2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide

• ChemBase ID: 81442
• Molecular Formular: C4H9BrN2S
• Molecular Mass: 197.09666
• Monoisotopic Mass: 195.9669813
• SMILES: N1=C(NCC1)SC.Br
• Canonical SMILES: CSC1=NCCN1.Br
• InChI: InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
• InChIKey: UPISCLUJZRQPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
• Synonyms: 2-(methylthio)-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• CAS Number: 40241-78-9
• MDL Number: MFCD01570110
• PubChem SID: 162068561
• PubChem CID: 2777335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.601529
• LogD (pH = 7.4): -0.5159319
• Log P: 0.74322104
• Molar Refractivity: 32.2667 cm^3
• Polarizability: 12.321223 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%