1-Butyl-3-methylimidazolium thiocyanate

C9H15N3SCAS 344790-87-0197.30 g/mol

Open in Covalent MOL file
NN+NS−
Nitrile

Properties

Molecular formula
C9H15N3S
Molar mass
197.30 g/mol
Exact mass
197.0987 Da
Density
1.0698 g/mL (at 25 °C)
Melting point
−28.63 °C
logP
1.13Crippen estimate
Polar surface area
32.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
344790-87-0
SMILES
CCCCn1cc[n+](C)c1.N#C[S-]
InChIKey
SIXHYMZEOJSYQH-UHFFFAOYSA-M
InChI
InChI=1S/C8H15N2.CHNS/c1-3-4-5-10-7-6-9(2)8-10;2-1-3/h6-8H,3-5H2,1-2H3;3H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • 1H-Imidazolium, 3-butyl-1-methyl-, thiocyanate (1:1)
  • 1H-Imidazolium, 1-butyl-3-methyl-, thiocyanate
  • 1-Butyl-3-methyl-1H-imidazolium isothiocyanate
  • BMIMSCN
  • 1-Methyl-3-butylimidazolium thiocyanate
  • Butylmethylimidazolium thiocyanate

Work with 1-Butyl-3-methylimidazolium thiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Thiocyanic acid463-56-9Parent compound Sodium thiocyanate540-72-7Salt Ammonium thiocyanate1762-95-4Salt 1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-5Salt Copper(I) thiocyanate1111-67-7Salt Barium thiocyanate2092-17-3Salt Cobalt(II) thiocyanate3017-60-5Salt Potassium thiocyanate333-20-0Salt 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-3Salt Lead(II) thiocyanate592-87-0Salt Mercury(II) thiocyanate592-85-8Salt Silver thiocyanate1701-93-5Salt

Similar compounds

1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-560 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-960 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-660 % similar 1-Decyl-3-methylimidazolium chloride171058-18-760 % similar 1-Decyl-3-methylimidazolium bromide188589-32-460 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-660 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-160 % similar 1-Octyl-3-methylimidazolium chloride64697-40-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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