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

• ChemBase ID: 68345
• Molecular Formular: C5H11IN2S
• Molecular Mass: 258.12371
• Monoisotopic Mass: 257.96876736
• SMILES: C1(=NCCN1C)SC.I
• Canonical SMILES: CSC1=NCCN1C.I
• InChI: InChI=1S/C5H10N2S.HI/c1-7-4-3-6-5(7)8-2;/h3-4H2,1-2H3;1H
• InChIKey: GBQRICLUHNYAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide
• IUPAC Traditional name: 1-methyl-2-(methylsulfanyl)-4,5-dihydroimidazole hydroiodide
• Synonyms: 1-Methyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide

Database IDs

• CAS Number: 61076-89-9
• MDL Number: MFCD13195407
• PubChem SID: 162034076
• PubChem CID: 12281505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3492173
• LogD (pH = 7.4): -0.31458756
• Log P: 1.005197
• Molar Refractivity: 37.5614 cm^3
• Polarizability: 14.160108 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%