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Molecule
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 Mass
- 133.17 g/mol
Identifiers
CAS Registry Number
16982-21-1
SMILES
CCOC(=O)C(N)=S
InChI Key
YMBMCMOZIGSBOA-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
Names and Synonyms
- Ethyl Thiooxamate Common Name
- Thiooxamic acid ethyl ester Synonym
- Acetic acid, 2-amino-2-thioxo-, ethyl ester Synonym
- Oxamic acid, 2-thio-, ethyl ester Synonym
- Acetic acid, aminothioxo-, ethyl ester Synonym
- Ethyl thiooxamidate Synonym
- Ethyl 2-thiooxamate Synonym
- Ethyl amino(thiocarbonyl)carboxylate Synonym
- Ethyl thiooxamate Synonym
- Ethyl 2-amino-2-thioxoacetate Synonym
- Ethyl aminothioxoacetate Synonym
- NSC 174676 Synonym
- Ethyl thioxamate Synonym
- Ethyl thiocarbamoylformate Synonym
- 2-Thiooxamic acid ethyl ester Synonym
- (Amino)(thioxo)acetic acid ethyl ester Synonym
- 2-Amino-2-thioxoacetic acid ethyl ester Synonym
- Ethyl 2-amino-thioxoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.17 g/mol | CAS Common Chemistry |
| 133.172 g/mol | RDKit | |
| 133.165 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YMBMCMOZIGSBOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl thiooxamate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | -0.16439999999999977 | RDKit |
| -0.1644 | RDKit | |
| Molar Refractivity | 33.41839999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 133.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2S.
