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Molecule
N-Methyl-1-(Methylthio)-2-Nitroethenamine
CAS: 61832-41-5 · C4H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61832-41-5
- Molecular Formula
- C4H8N2O2S
- Molecular Mass
- 148.19 g/mol
Identifiers
CAS Registry Number
61832-41-5
SMILES
CNC(=C[N+](=O)[O-])SC
InChI Key
YQFHPXZGXNYYLD-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
Names and Synonyms
- N-Methyl-1-(Methylthio)-2-Nitroethenamine Synonym
- Ethenamine, N-methyl-1-(methylthio)-2-nitro- Synonym
- N-Methyl-1-(methylthio)-2-nitroethenamine Synonym
- 1-(Methylamino)-1-(methylthio)-2-nitroethylene Synonym
- 1-(Methylthio)-1-(methylamino)-2-nitroethylene Synonym
- 2-(Methylthio)-2-(methylamino)-1-nitroethene Synonym
- 2-(Methylamino)-2-(methylthio)-1-nitroethene Synonym
- 1-(Methylthio)-1-(methylamino)-2-nitroethene Synonym
- N-Methyl-1-(methylthio)-2-nitro-1-ethenamine Synonym
- 1-(Methylamino)-1-(methylthio)-2-nitroethene Synonym
- 2-(Methylamino)-2-(methylthio)-1-nitroethylene Synonym
- 1-(Methylthio)-2-nitro-N-methylethyleneamine Synonym
- N-Methyl-1-methylthio-2-nitroethyleneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.19 g/mol | CAS Common Chemistry |
| 148.18699999999998 g/mol | RDKit | |
| 148.187 g/mol | RDKit | |
| 148.18 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=C(SC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQFHPXZGXNYYLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | N-Methyl-1-(methylthio)-2-nitroethenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| LogP | 0.6443999999999999 | RDKit |
| 0.6444 | RDKit | |
| Molar Refractivity | 37.652100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 148.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 148.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O2S.
