Back to Search
Molecule
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
Identifiers
CAS Registry Number
1774-47-6
SMILES
C[S+](C)(C)=O.[I-]
InChI Key
BPLKQGGAXWRFOE-UHFFFAOYSA-M
InChI
InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
Names and Synonyms
- Trimethylsulfoxonium Iodide Synonym
- Sulfoxonium, trimethyl-, iodide (1:1) Synonym
- Sulfoxonium, trimethyl-, iodide Synonym
- Trimethylsulfoxonium iodide Synonym
- Trimethylsulfonium iodide, oxide Synonym
- Trimethyloxosulfonium iodide Synonym
- Trimethyloxosulphonium iodide Synonym
- S,S,S-Trimethylsulfoxonium iodide Synonym
- NSC 71213 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.08 g/mol | CAS Common Chemistry |
| 220.075 g/mol | RDKit | |
| 220.068 g/mol | chempirical lib | |
| 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 |
| 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 |
| -2.6207 | RDKit | |
| Molar Refractivity | 25.82349999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.941883908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 220.08 g/mol. Edit any field — others recompute live.
