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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
Names and Synonyms:
1,1-Bis(Methylthio)-2-Nitroethylene
Ethene, 1,1-bis(methylthio)-2-nitro-
Ketene, nitro-, dimethyl mercaptole
Ethylene, 1,1-bis(methylthio)-2-nitro-
1,1-Bis(methylthio)-2-nitroethene
2,2-Bis(methylthio)-1-nitroethylene
1,1-Bis(methylthio)-2-nitroethylene
1-Nitro-2,2-bis(methylthio)ethylene
1-Nitro-2,2-bis(methylmercapto)ethylene
1-Nitro-2,2-bis(methylthio)ethene
1,1-Bis(methylsulfanyl)-2-nitroethene
NSC 241513
(2-Nitroethene-1,1-diyl)bis(methylsulfane)
Identifiers:
SMILES:
CSC(=C[N+](=O)[O-])SC
InChI:
InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
Key Properties
Melting Point
125-126 °C
CAS Common Chemistry
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 | 165.24 g/mol | CAS Common Chemistry |
| 165.23899999999998 g/mol | RDKit | |
| 164.991820464 g/mol | RDKit | |
| 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 | RDKit |
