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Molecule
1,1-Bis(Methylthio)-2-Nitroethylene
CAS: 13623-94-4 · C4H7NO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13623-94-4
- Molecular Formula
- C4H7NO2S2
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
13623-94-4
SMILES
CSC(=C[N+](=O)[O-])SC
InChI Key
NXGHEDHQXXXTTP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
Names and Synonyms
- 1,1-Bis(Methylthio)-2-Nitroethylene Systematic Name
- Ethene, 1,1-bis(methylthio)-2-nitro- Synonym
- Ketene, nitro-, dimethyl mercaptole Synonym
- Ethylene, 1,1-bis(methylthio)-2-nitro- Synonym
- 1,1-Bis(methylthio)-2-nitroethene Synonym
- 2,2-Bis(methylthio)-1-nitroethylene Synonym
- 1,1-Bis(methylthio)-2-nitroethylene Synonym
- 1-Nitro-2,2-bis(methylthio)ethylene Synonym
- 1-Nitro-2,2-bis(methylmercapto)ethylene Synonym
- 1-Nitro-2,2-bis(methylthio)ethene Synonym
- 1,1-Bis(methylsulfanyl)-2-nitroethene Synonym
- NSC 241513 Synonym
- (2-Nitroethene-1,1-diyl)bis(methylsulfane) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.23899999999998 g/mol | RDKit | |
| 165.239 g/mol | RDKit | |
| 165.225 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=C(SC)SC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXGHEDHQXXXTTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | 1,1-Bis(methylthio)-2-nitroethylene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.788 | RDKit |
| Molar Refractivity | 42.10740000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 164.991820464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
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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 = 165.24 g/mol. Edit any field — others recompute live.
