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Molecule
1-Butyl-3-Methylimidazolium Thiocyanate
CAS: 344790-87-0 · C9H15N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 344790-87-0
- Molecular Formula
- C9H15N3S
- Molecular Mass
- 197.31 g/mol
Identifiers
CAS Registry Number
344790-87-0
SMILES
CCCCn1cc[n+](C)c1.N#C[S-]
InChI Key
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
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Thiocyanate Synonym
- 1H-Imidazolium, 3-butyl-1-methyl-, thiocyanate (1:1) Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, thiocyanate Synonym
- 1-Butyl-3-methylimidazolium thiocyanate Synonym
- 1-Butyl-3-methyl-1H-imidazolium isothiocyanate Synonym
- BMIMSCN Synonym
- 1-Methyl-3-butylimidazolium thiocyanate Synonym
- Butylmethylimidazolium thiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.31 g/mol | CAS Common Chemistry |
| 197.307 g/mol | RDKit | |
| 198.308 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.06979 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | N#C[S-].C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SIXHYMZEOJSYQH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | -28.63 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.599999999999994 Ų | RDKit |
| 32.6 Ų | RDKit | |
| LogP | 1.12708 | RDKit |
| 1.1271 | RDKit | |
| Molar Refractivity | 53.494000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 197.09866848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 197.31 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
