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1-(Methylsulfonyl)-1H-Imidazole
CAS: 40736-26-3 | C4H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40736-26-3
Molecular Formula:
C4H6N2O2S
Molecular Weight:
146.171 g/mol
Names and Synonyms:
1-(Methylsulfonyl)-1H-Imidazole
1-Methanesulfonyl-1H-imidazole
1-(Methylsulfonyl)imidazole
1-Methanesulfonylimidazole
N-Methanesulfonylimidazole
1-(Methylsulfonyl)-1H-imidazole
1H-Imidazole, 1-(methylsulfonyl)-
Identifiers:
SMILES:
CS(=O)(=O)n1ccnc1
InChI:
InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.17 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(N1C=NC=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZBHRCOWHFHJZFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 189-190 °C None | Legacy Database |
| cas-name | 1-(Methylsulfonyl)-1H-imidazole None | Legacy Database |
| LogP | -0.30920000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.014998432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 51.96 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.468799999999995 | RDKit |
