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Molecule
Ethyl 1,2,3-Thiadiazole-4-Carboxylate
CAS: 3989-36-4 · C5H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3989-36-4
- Molecular Formula
- C5H6N2O2S
- Molecular Mass
- 158.18 g/mol
Identifiers
CAS Registry Number
3989-36-4
SMILES
CCOC(=O)c1csnn1
InChI Key
FBUHTNOJXVICFM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3
Names and Synonyms
- Ethyl 1,2,3-Thiadiazole-4-Carboxylate Synonym
- 1,2,3-Thiadiazole-4-carboxylic acid, ethyl ester Synonym
- Ethyl 1,2,3-thiadiazole-4-carboxylate Synonym
- 4-(Ethoxycarbonyl)-1,2,3-thiadiazole Synonym
- NSC 78612 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.182 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=NSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBUHTNOJXVICFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-86.5 °C | CAS Common Chemistry |
| Name | Ethyl 1,2,3-thiadiazole-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 0.7148 | RDKit |
| Molar Refractivity | 35.865500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 158.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 158.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O2S.
