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Trimethylsulfonium Iodide
CAS: 2181-42-2 | C3H9IS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2181-42-2
Molecular Formula:
C3H9IS
Molecular Mass:
204.08 g/mol
Names and Synonyms:
Trimethylsulfonium Iodide
Sulfonium, trimethyl-, iodide (1:1)
Sulfonium, trimethyl-, iodide
Trimethylsulfonium iodide
Trimethylsulphonium iodide
Trimethyl-λ[3]-sulfane hydroiodide
Identifiers:
SMILES:
C[S+](C)C.[I-]
InChI:
InChI=1S/C3H9S.HI/c1-4(2)3;/h1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
203-207 °C
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 | 204.08 g/mol | CAS Common Chemistry |
| 204.076 g/mol | RDKit | |
| 203.946969288 g/mol | RDKit | |
| Canonical SMILES | [I-].[S+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9S.HI/c1-4(2)3;/h1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VFJYIHQDILEQNR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 203-207 °C | CAS Common Chemistry |
| Name | Trimethylsulfonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.5018999999999982 | RDKit |
| Molar Refractivity | 25.13699999999999 | RDKit |
