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1-(Methylsulfonyl)-2-Imidazolidinone
CAS: 41730-79-4 | C4H8N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41730-79-4
Molecular Formula:
C4H8N2O3S
Molecular Mass:
164.19 g/mol
Names and Synonyms:
1-(Methylsulfonyl)-2-Imidazolidinone
2-Imidazolidinone, 1-(methylsulfonyl)-
1-(Methylsulfonyl)-2-imidazolidinone
1-(Methylsulfonyl)-2-imidazolidin-2-one
1-Mesyl-2-imidazolidinone
1-Methanesulfonylimidazolidin-2-one
Identifiers:
SMILES:
CS(=O)(=O)N1CCN=C1O
InChI:
InChI=1S/C4H8N2O3S/c1-10(8,9)6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
Key Properties
Melting Point
192-194 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.19 g/mol | CAS Common Chemistry |
| 164.186 g/mol | RDKit | |
| 164.025563116 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCN1S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3S/c1-10(8,9)6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WTCUHYRXLIHSLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-(Methylsulfonyl)-2-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.97 Ų | RDKit |
| LogP | -0.8244 | RDKit |
| Molar Refractivity | 36.4806 | RDKit |
