2-(methylsulfanyl)-4,5-dihydro(4,4,5,5-2H4)-1H-imidazole hydroiodide

• ChemBase ID: 174364
• Molecular Formular: C4H9IN2S
• Molecular Mass: 244.09713
• Monoisotopic Mass: 243.9531173
• SMILES: C1CNC(=N1)SC.I
• Canonical SMILES: CSC1=NCCN1.I
• InChI: InChI=1S/C4H8N2S.HI/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
• InChIKey: PZZRSEUDGCFXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazole hydroiodide
• IUPAC Traditional name: 2-(methylsulfanyl)(4,4,5,5-^2H₄)-1H-imidazole hydroiodide
• Synonyms: 3-Methylthio-4,5-dihydroimidazole-d4 Hydroiodide; 2-Methylmercapto-4,5-dihydroimidazole-d4 Hydroiodide; 2-(Methylthio)imidazolinium-d4 Iodide; 2-Methylthio-2-imidazoline-4,5-d4, Hydroiodide

Database IDs

• CAS Number: 557064-36-5
• PubChem SID: 164230274
• PubChem CID: 71750621

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: 12.320626 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid