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(Methylsulfonyl)Acetonitrile
CAS: 2274-42-2 | C3H5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2274-42-2
Molecular Formula:
C3H5NO2S
Molecular Weight:
119.14500000000001 g/mol
Names and Synonyms:
(Methylsulfonyl)Acetonitrile
2-Methanesulfonylacetonitrile
NSC 207832
Methanesulfonylacetonitrile
(Methylsulfonyl)acetonitrile
2-(Methylsulfonyl)acetonitrile
Acetonitrile, (methylsulfonyl)-
Acetonitrile, 2-(methylsulfonyl)-
Identifiers:
SMILES:
CS(=O)(=O)CC#N
InChI:
InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.14500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.0040994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.93 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4454199999999999 | RDKit |
| molecular_mass | 119.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CCS(=O)(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FOTRKCAZUSJCQD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83.5-84.5 °C None | Legacy Database |
| cas-name | (Methylsulfonyl)acetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.323799999999995 | RDKit |
