1-butyl-1-(cyanosulfanyl)-3-methyl-2,3-dihydro-1H-imidazol-1-ium

• ChemBase ID: 798594
• Molecular Formular: C9H16N3S+
• Molecular Mass: 198.30844
• Monoisotopic Mass: 198.10649353
• SMILES: S(C#N)[N+]1(CN(C=C1)C)CCCC
• Canonical SMILES: CCCC[N+]1(SC#N)C=CN(C1)C
• InChI: InChI=1S/C9H16N3S/c1-3-4-6-12(13-8-10)7-5-11(2)9-12/h5,7H,3-4,6,9H2,1-2H3/q+1
• InChIKey: PNYHBBYWASMPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-(cyanosulfanyl)-3-methyl-2,3-dihydro-1H-imidazol-1-ium
• IUPAC Traditional name: 1-butyl-1-(cyanosulfanyl)-3-methyl-2H-imidazol-1-ium
• Synonyms: 1-butyl-3-methylimidazolium thiocyanate

Database IDs

• CAS Number: 344790-87-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1371918
• LogD (pH = 7.4): 1.1371919
• Log P: 1.1371919
• Molar Refractivity: 59.15 cm^3
• Polarizability: 21.920107 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%