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

• ChemBase ID: 798587
• Molecular Formular: C7H12N3S+
• Molecular Mass: 170.25528
• Monoisotopic Mass: 170.0751934
• SMILES: S(C#N)[N+]1(CN(C=C1)C)CC
• Canonical SMILES: CC[N+]1(CN(C=C1)C)SC#N
• InChI: InChI=1S/C7H12N3S/c1-3-10(11-6-8)5-4-9(2)7-10/h4-5H,3,7H2,1-2H3/q+1
• InChIKey: ZNDVOEQPJWUTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331717-63-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1701007
• LogD (pH = 7.4): 0.17010088
• Log P: 0.17010088
• Molar Refractivity: 50.025 cm^3
• Polarizability: 18.24065 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%