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2-[1-(Ethylsulfonyl)-3-Azetidinylidene]Acetonitrile
CAS: 1187595-85-2 | C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187595-85-2
Molecular Formula:
C7H10N2O2S
Molecular Mass:
186.24 g/mol
Names and Synonyms:
2-[1-(Ethylsulfonyl)-3-Azetidinylidene]Acetonitrile
Acetonitrile, 2-[1-(ethylsulfonyl)-3-azetidinylidene]-
2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile
[1-(Ethylsulfonyl)azetidin-3-ylidene]acetonitrile
2-[1-(Ethanesulfonyl)azetidin-3-ylidene]acetonitrile
Identifiers:
SMILES:
CCS(=O)(=O)N1CC(=CC#N)C1
InChI:
InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.236 g/mol | RDKit | |
| 186.04629856 g/mol | RDKit | |
| Canonical SMILES | N#CC=C1CN(C1)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HQUIOHSYUKWGOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.17 Ų | RDKit |
| LogP | 0.10168000000000021 | RDKit |
| Molar Refractivity | 44.72980000000002 | RDKit |
