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Molecule
3-Ethyl-2-Methylbenzothiazolium Iodide
CAS: 3119-93-5 · C10H12INS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3119-93-5
- Molecular Formula
- C10H12INS
- Molecular Mass
- 305.18 g/mol
Identifiers
CAS Registry Number
3119-93-5
SMILES
CC[n+]1c(C)sc2ccccc21.[I-]
InChI Key
HWFCSPDBFXYFKY-UHFFFAOYSA-M
InChI
InChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 3-Ethyl-2-Methylbenzothiazolium Iodide Synonym
- Benzothiazolium, 3-ethyl-2-methyl-, iodide (1:1) Synonym
- Benzothiazolium, 3-ethyl-2-methyl-, iodide Synonym
- 3-Ethyl-2-methylbenzothiazolium iodide Synonym
- 2-Methylbenzothiazole ethyl iodide Synonym
- 2-Methyl-3-ethylbenzothiazolium iodide Synonym
- 2-Methylbenzothiazole ethiodide Synonym
- N-Ethyl-2-methylbenzothiazolium iodide Synonym
- 3-Ethyl-2-methyl-1,3-benzothiazol-3-ium iodide Synonym
- 3-Ethyl-2-methylbenzothiozolium iodide Synonym
- 3-Ethyl-2-methylbenzo[d]thiazol-3-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.18 g/mol | CAS Common Chemistry |
| 305.18399999999997 g/mol | RDKit | |
| 305.184 g/mol | RDKit | |
| 307.07 g/mol | chempirical lib | |
| Canonical SMILES | [I-].S1C=2C=CC=CC2[N+](=C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HWFCSPDBFXYFKY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 3-Ethyl-2-methylbenzothiazolium iodide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -0.47887999999999975 | RDKit |
| -0.4789 | RDKit | |
| Molar Refractivity | 52.431000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 304.973518384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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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 = 305.18 g/mol. Edit any field — others recompute live.
