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Molecule
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
Identifiers
CAS Registry Number
18212-21-0
SMILES
Cc1nnsc1C(=O)O
InChI Key
NHHQOYLPBUYHQU-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S/c1-2-3(4(7)8)9-6-5-2/h1H3,(H,7,8)
Names and Synonyms
- 4-Methyl-1,2,3-Thiadiazole-5-Carboxylic Acid Synonym
- 1,2,3-Thiadiazole-5-carboxylic acid, 4-methyl- Synonym
- 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid Synonym
- SV 03 Synonym
- NK-F 001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.16 g/mol | CAS Common Chemistry |
| 144.155 g/mol | RDKit | |
| 146.041 g/mol | chempirical lib | |
| 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 |
| 61.69 Ų | chempirical lib | |
| LogP | 0.54472 | RDKit |
| 0.5447 | RDKit | |
| Molar Refractivity | 31.605299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 143.999348368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 144.16 g/mol. Edit any field — others recompute live.
