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Ethyl Thiooxamate
CAS: 16982-21-1 | C4H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16982-21-1
Molecular Formula:
C4H7NO2S
Molecular Weight:
133.172 g/mol
Names and Synonyms:
Ethyl Thiooxamate
Ethyl 2-amino-thioxoacetate
2-Amino-2-thioxoacetic acid ethyl ester
(Amino)(thioxo)acetic acid ethyl ester
2-Thiooxamic acid ethyl ester
Ethyl thiocarbamoylformate
Ethyl thioxamate
NSC 174676
Ethyl aminothioxoacetate
Ethyl 2-amino-2-thioxoacetate
Ethyl thiooxamate
Ethyl amino(thiocarbonyl)carboxylate
Ethyl 2-thiooxamate
Ethyl thiooxamidate
Acetic acid, aminothioxo-, ethyl ester
Oxamic acid, 2-thio-, ethyl ester
Acetic acid, 2-amino-2-thioxo-, ethyl ester
Thiooxamic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(N)=S
InChI:
InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.172 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.019749464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.16439999999999977 | RDKit |
| molecular_mass | 133.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(=S)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YMBMCMOZIGSBOA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58-60 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | Ethyl thiooxamate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.41839999999999 | RDKit |
