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Trimethylsulfoxonium Iodide
CAS: 1774-47-6 | C3H9IOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1774-47-6
Molecular Formula:
C3H9IOS
Molecular Mass:
220.08 g/mol
Names and Synonyms:
Trimethylsulfoxonium Iodide
Sulfoxonium, trimethyl-, iodide (1:1)
Sulfoxonium, trimethyl-, iodide
Trimethylsulfoxonium iodide
Trimethylsulfonium iodide, oxide
Trimethyloxosulfonium iodide
Trimethyloxosulphonium iodide
S,S,S-Trimethylsulfoxonium iodide
NSC 71213
Identifiers:
SMILES:
C[S+](C)(C)=O.[I-]
InChI:
InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
200 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.08 g/mol | CAS Common Chemistry |
| 220.075 g/mol | RDKit | |
| 219.941883908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylsulfoxonium_iodide | CAS Common Chemistry |
| Canonical SMILES | [I-].O=[S+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPLKQGGAXWRFOE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 200 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Sulfoxonium, trimethyl-, iodide (1:1) | CAS Common Chemistry |
| Trimethylsulfoxonium iodide | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | -2.6206999999999985 | RDKit |
| Molar Refractivity | 25.82349999999999 | RDKit |
