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Molecule
Dithiooxamide
CAS: 79-40-3 · C2H4N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-40-3
- Molecular Formula
- C2H4N2S2
- Molecular Mass
- 120.20 g/mol
Identifiers
CAS Registry Number
79-40-3
SMILES
NC(=S)C(N)=S
InChI Key
OAEGRYMCJYIXQT-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
Names and Synonyms
- Dithiooxamide Common Name
- Ethanedithioamide Synonym
- Oxamide, dithio- Synonym
- Dithiooxamide Synonym
- Rubeane Synonym
- Rubeanic acid Synonym
- Hydrorubeanic acid Synonym
- Rubean Synonym
- Dithiooxalic acid diamide Synonym
- NSC 1893 Synonym
- 1,2-Ethanedisulfenamide Synonym
- D 0957 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.20 g/mol | CAS Common Chemistry |
| 120.202 g/mol | RDKit | |
| 120.188 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dithiooxamide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)C(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Dithiooxamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.44139999999999974 | RDKit |
| -0.4414 | RDKit | |
| Molar Refractivity | 33.5708 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.981590128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 120.20 g/mol. Edit any field — others recompute live.
