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Molecule
2,1,3-Benzothiadiazole
CAS: 273-13-2 · C6H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 273-13-2
- Molecular Formula
- C6H4N2S
- Molecular Mass
- 136.18 g/mol
Identifiers
CAS Registry Number
273-13-2
SMILES
c1ccc2nsnc2c1
InChI Key
PDQRQJVPEFGVRK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
Names and Synonyms
- 2,1,3-Benzothiadiazole Synonym
- 2,1,3-Benzothiadiazole Synonym
- Benzisothiadiazole Synonym
- Piazthiole Synonym
- 2-Thia-1,3-diaza-2H-isoindene Synonym
- 3,4-Benzo-1,2,5-thiadiazole Synonym
- NSC 43636 Synonym
- NSC 679 Synonym
- Benzo[1,2,5]thiadiazole Synonym
- Benzo[c]-1,2,5-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.18 g/mol | CAS Common Chemistry |
| 136.179 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,1,3-Benzothiadiazole | CAS Common Chemistry |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | N=1SN=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PDQRQJVPEFGVRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 2,1,3-Benzothiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.6912999999999998 | RDKit |
| 1.6913 | RDKit | |
| Molar Refractivity | 37.415000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
External Resources
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MW = 136.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2S.
