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1-Methylcyclopropanesulfonamide
CAS: 669008-26-8 | C4H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
669008-26-8
Molecular Formula:
C4H9NO2S
Molecular Weight:
135.188 g/mol
Names and Synonyms:
1-Methylcyclopropanesulfonamide
Cyclopropanesulfonamide, 1-methyl-
1-Methylcyclopropanesulfonamide
1-Methylcyclopropane-1-sulfonamide
Identifiers:
SMILES:
CC1(S(N)(=O)=O)CC1
InChI:
InChI=1S/C4H9NO2S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H2,5,6,7)
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 |
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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 | 135.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.035399528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 60.160000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.17259999999999986 | RDKit |
| molecular_mass | 135.19 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(N)C1(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=ATJVVVCODTXRAE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103-104 °C @ Solvent: Hexane None | Legacy Database |
| cas-name | 1-Methylcyclopropanesulfonamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.746199999999995 | RDKit |
