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Molecule
1-Methylcyclopropanesulfonamide
CAS: 669008-26-8 · C4H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 669008-26-8
- Molecular Formula
- C4H9NO2S
- Molecular Mass
- 135.19 g/mol
Identifiers
CAS Registry Number
669008-26-8
SMILES
CC1(S(N)(=O)=O)CC1
InChI Key
ATJVVVCODTXRAE-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H2,5,6,7)
Names and Synonyms
- 1-Methylcyclopropanesulfonamide Synonym
- Cyclopropanesulfonamide, 1-methyl- Synonym
- 1-Methylcyclopropanesulfonamide Synonym
- 1-Methylcyclopropane-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.19 g/mol | CAS Common Chemistry |
| 135.188 g/mol | RDKit | |
| 135.181 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2S/c1-4(2-3-4)8(5,6)7/h2-3H2,1H3,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=ATJVVVCODTXRAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-Methylcyclopropanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | -0.17259999999999986 | RDKit |
| -0.1726 | RDKit | |
| Molar Refractivity | 30.746199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.035399528 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 |
|---|
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 = 135.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2S.
