Back to Search
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
Names and Synonyms:
Ethyl 1,2,3-Thiadiazole-4-Carboxylate
1,2,3-Thiadiazole-4-carboxylic acid, ethyl ester
Ethyl 1,2,3-thiadiazole-4-carboxylate
4-(Ethoxycarbonyl)-1,2,3-thiadiazole
NSC 78612
Identifiers:
SMILES:
CCOC(=O)c1csnn1
InChI:
InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3
Key Properties
Melting Point
86-86.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.182 g/mol | RDKit | |
| 158.014998432 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 |
| LogP | 0.7148 | RDKit |
| Molar Refractivity | 35.865500000000004 | RDKit |
