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Molecule
Bromo[1,1′-Thiobis[Methane]]Copper
CAS: 54678-23-8 · C2H6BrCuS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54678-23-8
- Molecular Formula
- C2H6BrCuS
- Molecular Mass
- 205.59 g/mol
Identifiers
CAS Registry Number
54678-23-8
SMILES
CSC.[Br-].[Cu+]
InChI Key
PMHQVHHXPFUNSP-UHFFFAOYSA-M
InChI
InChI=1S/C2H6S.BrH.Cu/c1-3-2;;/h1-2H3;1H;/q;;+1/p-1
Names and Synonyms
- Bromo[1,1′-Thiobis[Methane]]Copper Systematic Name
- Copper, bromo[1,1′-thiobis[methane]]- Synonym
- Copper, bromo[thiobis[methane]]- Synonym
- Bromo[1,1′-thiobis[methane]]copper Synonym
- Bromo(dimethyl sulfide)copper Synonym
- (Dimethyl sulfide)cuprous bromide Synonym
- Copper bromide dimethyl sulfide adduct Synonym
- bromo[thiobis[methane]]copper Synonym
- Copper(I) bromide dimethyl sulfide complex Synonym
- Copper(I) bromide-dimethyl sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.59 g/mol | CAS Common Chemistry |
| 205.587 g/mol | RDKit | |
| 207.596 g/mol | chempirical lib | |
| Canonical SMILES | [Br-][Cu+][S](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6S.BrH.Cu/c1-3-2;;/h1-2H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PMHQVHHXPFUNSP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 127-129 °C (decomp) | CAS Common Chemistry |
| Name | Bromo[1,1′-thiobis[methane]]copper | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.0192999999999985 | RDKit |
| -2.0193 | RDKit | |
| Molar Refractivity | 19.438999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.866955792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 205.59 g/mol. Edit any field — others recompute live.
