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Molecule
3-Ethyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Bromide
CAS: 54016-70-5 · C8H14BrNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54016-70-5
- Molecular Formula
- C8H14BrNOS
- Molecular Mass
- 252.18 g/mol
Identifiers
CAS Registry Number
54016-70-5
SMILES
CC[n+]1csc(CCO)c1C.[Br-]
InChI Key
BDQRQMLWZJQQKS-UHFFFAOYSA-M
InChI
InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 3-Ethyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Bromide Systematic Name
- Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide Synonym
- 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide Synonym
- 3-Ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide Synonym
- Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.18 g/mol | CAS Common Chemistry |
| 252.177 g/mol | RDKit | |
| Canonical SMILES | [Br-].OCCC=1SC=[N+](C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDQRQMLWZJQQKS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 85.0-86.5 °C | CAS Common Chemistry |
| Name | 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.11 Ų | RDKit |
| 24.59 Ų | chempirical lib | |
| LogP | -2.097279999999998 | RDKit |
| -2.0973 | RDKit | |
| Molar Refractivity | 45.714800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 250.997947168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 252.18 g/mol. Edit any field — others recompute live.
