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Molecule
1-(Methylsulfonyl)-2-Propanone
CAS: 5000-46-4 · C4H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5000-46-4
- Molecular Formula
- C4H8O3S
- Molecular Mass
- 136.17 g/mol
Identifiers
CAS Registry Number
5000-46-4
SMILES
CC(=O)CS(C)(=O)=O
InChI Key
NWEYGXQKFVGUFR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
Names and Synonyms
- 1-(Methylsulfonyl)-2-Propanone Systematic Name
- 2-Propanone, 1-(methylsulfonyl)- Synonym
- 2-Propanone, (methylsulfonyl)- Synonym
- 1-(Methylsulfonyl)-2-propanone Synonym
- (Methylsulfonyl)acetone Synonym
- Methanesulfonylacetone Synonym
- NSC 35395 Synonym
- 1-Methanesulfonylpropan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.17 g/mol | CAS Common Chemistry |
| 136.172 g/mol | RDKit | |
| 136.165 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWEYGXQKFVGUFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1-(Methylsulfonyl)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | -0.3799999999999999 | RDKit |
| -0.38 | RDKit | |
| Molar Refractivity | 30.39179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 136.019415116 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 = 136.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3S.
