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4-Methyl-1,2,3-Thiadiazole-5-Carboxylic Acid
CAS: 18212-21-0 | C4H4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18212-21-0
Molecular Formula:
C4H4N2O2S
Molecular Mass:
144.16 g/mol
Names and Synonyms:
4-Methyl-1,2,3-Thiadiazole-5-Carboxylic Acid
1,2,3-Thiadiazole-5-carboxylic acid, 4-methyl-
4-Methyl-1,2,3-thiadiazole-5-carboxylic acid
SV 03
NK-F 001
Identifiers:
SMILES:
Cc1nnsc1C(=O)O
InChI:
InChI=1S/C4H4N2O2S/c1-2-3(4(7)8)9-6-5-2/h1H3,(H,7,8)
Key Properties
Melting Point
174-178 °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 | 144.16 g/mol | CAS Common Chemistry |
| 144.155 g/mol | RDKit | |
| 143.999348368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SN=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2S/c1-2-3(4(7)8)9-6-5-2/h1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NHHQOYLPBUYHQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-178 °C | CAS Common Chemistry |
| Name | 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 0.54472 | RDKit |
| Molar Refractivity | 31.605299999999996 | RDKit |
