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Sulfonium, Trimethyl-, Bromide (1:1)
CAS: 3084-53-5 | C3H9BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3084-53-5
Molecular Formula:
C3H9BrS
Molecular Mass:
157.08 g/mol
Names and Synonyms:
Sulfonium, Trimethyl-, Bromide (1:1)
Sulfonium, trimethyl-, bromide (1:1)
Sulfonium, trimethyl-, bromide
Trimethylsulfonium bromide
Identifiers:
SMILES:
C[S+](C)C.[Br-]
InChI:
InChI=1S/C3H9S.BrH/c1-4(2)3;/h1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
172 °C (decomp)
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 | 157.08 g/mol | CAS Common Chemistry |
| 157.076 g/mol | RDKit | |
| 155.960833388 g/mol | RDKit | |
| Canonical SMILES | [Br-].[S+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9S.BrH/c1-4(2)3;/h1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOTIICCWNAPLMN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 172 °C (decomp) | CAS Common Chemistry |
| Name | Sulfonium, trimethyl-, bromide (1:1) | 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 |
