Back to Search
Molecule
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
Identifiers
CAS Registry Number
2181-42-2
SMILES
C[S+](C)C.[I-]
InChI Key
VFJYIHQDILEQNR-UHFFFAOYSA-M
InChI
InChI=1S/C3H9S.HI/c1-4(2)3;/h1-3H3;1H/q+1;/p-1
Names and Synonyms
- Trimethylsulfonium Iodide Synonym
- Sulfonium, trimethyl-, iodide (1:1) Synonym
- Sulfonium, trimethyl-, iodide Synonym
- Trimethylsulfonium iodide Synonym
- Trimethylsulphonium iodide Synonym
- Trimethyl-λ[3]-sulfane hydroiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.08 g/mol | CAS Common Chemistry |
| 204.076 g/mol | RDKit | |
| 204.069 g/mol | chempirical lib | |
| 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 |
| -2.5019 | RDKit | |
| Molar Refractivity | 25.13699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.946969288 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 = 204.08 g/mol. Edit any field — others recompute live.
