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Molecule
4,6-Dimethoxy-2-(Methylsulfonyl)Pyrimidine
CAS: 113583-35-0 · C7H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113583-35-0
- Molecular Formula
- C7H10N2O4S
- Molecular Mass
- 218.23 g/mol
Identifiers
CAS Registry Number
113583-35-0
SMILES
COc1cc(OC)nc(S(C)(=O)=O)n1
InChI Key
ITDVJJVNAASTRS-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3
Names and Synonyms
- 4,6-Dimethoxy-2-(Methylsulfonyl)Pyrimidine Systematic Name
- Pyrimidine, 4,6-dimethoxy-2-(methylsulfonyl)- Synonym
- 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine Synonym
- 2-Methanesulfonyl-4,6-dimethoxypyrimidine Synonym
- 2-(Methylsulfonyl)-4,6-dimethoxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.23 g/mol | CAS Common Chemistry |
| 218.23399999999998 g/mol | RDKit | |
| 218.234 g/mol | RDKit | |
| 218.227 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=NC(OC)=CC(=N1)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITDVJJVNAASTRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.38000000000001 Ų | RDKit |
| 78.38 Ų | RDKit | |
| LogP | -0.10270000000000001 | RDKit |
| -0.1027 | RDKit | |
| Molar Refractivity | 48.245800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 218.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 218.23 g/mol. Edit any field — others recompute live.
