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Dithiooxamide
CAS: 79-40-3 | C2H4N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-40-3
Molecular Formula:
C2H4N2S2
Molecular Weight:
120.202 g/mol
Names and Synonyms:
Dithiooxamide
D 0957
1,2-Ethanedisulfenamide
NSC 1893
Dithiooxalic acid diamide
Rubean
Hydrorubeanic acid
Rubeanic acid
Rubeane
Dithiooxamide
Oxamide, dithio-
Ethanedithioamide
Identifiers:
SMILES:
NC(=S)C(N)=S
InChI:
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dithiooxamide None | Legacy Database |
| cas-canonical-smile | S=C(N)C(=S)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170 °C (decomp) None | Legacy Database |
| cas-name | Dithiooxamide None | Legacy Database |
| wikipedia-name | Dithiooxamide None | Legacy Database |
| LogP | -0.44139999999999974 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.981590128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.5708 | RDKit |
