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Molecule
2,4-Dimethylthiazole-5-Sulfonyl Chloride
CAS: 80466-80-4 · C5H6ClNO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80466-80-4
- Molecular Formula
- C5H6ClNO2S2
- Molecular Mass
- 211.70 g/mol
Identifiers
CAS Registry Number
80466-80-4
SMILES
Cc1nc(C)c(S(=O)(=O)Cl)s1
InChI Key
GFFJSTHQILQFNQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClNO2S2/c1-3-5(11(6,8)9)10-4(2)7-3/h1-2H3
Names and Synonyms
- 2,4-Dimethylthiazole-5-Sulfonyl Chloride Synonym
- 5-Thiazolesulfonyl chloride, 2,4-dimethyl- Synonym
- 2,4-Dimethyl-5-thiazolesulfonyl chloride Synonym
- 2,4-Dimethylthiazole-5-sulfonyl chloride Synonym
- 2,4-Dimethyl-1,3-thiazole-5-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.70 g/mol | CAS Common Chemistry |
| 211.695 g/mol | RDKit | |
| 211.678 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1SC(=NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClNO2S2/c1-3-5(11(6,8)9)10-4(2)7-3/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFFJSTHQILQFNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethylthiazole-5-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 1.68744 | RDKit |
| 1.6874 | RDKit | |
| Molar Refractivity | 44.62680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 210.952848112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 211.70 g/mol. Edit any field — others recompute live.
