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Molecule
(Methylsulfonyl)Acetonitrile
CAS: 2274-42-2 · C3H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2274-42-2
- Molecular Formula
- C3H5NO2S
- Molecular Mass
- 119.14 g/mol
Identifiers
CAS Registry Number
2274-42-2
SMILES
CS(=O)(=O)CC#N
InChI Key
FOTRKCAZUSJCQD-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
Names and Synonyms
- (Methylsulfonyl)Acetonitrile Common Name
- Acetonitrile, 2-(methylsulfonyl)- Synonym
- Acetonitrile, (methylsulfonyl)- Synonym
- 2-(Methylsulfonyl)acetonitrile Synonym
- (Methylsulfonyl)acetonitrile Synonym
- Methanesulfonylacetonitrile Synonym
- NSC 207832 Synonym
- 2-Methanesulfonylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.14 g/mol | CAS Common Chemistry |
| 119.14500000000001 g/mol | RDKit | |
| 119.145 g/mol | RDKit | |
| 119.138 g/mol | chempirical lib | |
| Canonical SMILES | N#CCS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOTRKCAZUSJCQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5-84.5 °C | CAS Common Chemistry |
| Name | (Methylsulfonyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | -0.4454199999999999 | RDKit |
| -0.4454 | RDKit | |
| Molar Refractivity | 25.323799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 119.0040994 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 |
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200 ppm
180
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140
120
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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 = 119.14 g/mol. Edit any field — others recompute live.
