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Molecule
1-(Methylsulfonyl)-1H-Imidazole
CAS: 40736-26-3 · C4H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40736-26-3
- Molecular Formula
- C4H6N2O2S
- Molecular Mass
- 146.17 g/mol
Identifiers
CAS Registry Number
40736-26-3
SMILES
CS(=O)(=O)n1ccnc1
InChI Key
ZBHRCOWHFHJZFP-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3
Names and Synonyms
- 1-(Methylsulfonyl)-1H-Imidazole Systematic Name
- 1H-Imidazole, 1-(methylsulfonyl)- Synonym
- 1-(Methylsulfonyl)-1H-imidazole Synonym
- N-Methanesulfonylimidazole Synonym
- 1-Methanesulfonylimidazole Synonym
- 1-(Methylsulfonyl)imidazole Synonym
- 1-Methanesulfonyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.17 g/mol | CAS Common Chemistry |
| 146.171 g/mol | RDKit | |
| 147.172 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1C=NC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2S/c1-9(7,8)6-3-2-5-4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBHRCOWHFHJZFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 1-(Methylsulfonyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | -0.30920000000000014 | RDKit |
| -0.3092 | RDKit | |
| Molar Refractivity | 32.468799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 146.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 146.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2S.
