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Molecule
Copper(I) Thiocyanate
CAS: 1111-67-7 · CHCuNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1111-67-7
- Molecular Formula
- CHCuNS
- Molecular Mass
- 122.64 g/mol
Identifiers
CAS Registry Number
1111-67-7
SMILES
N#CS.[Cu]
InChI Key
WEKJRGBVEBCTRF-UHFFFAOYSA-N
InChI
InChI=1S/CHNS.Cu/c2-1-3;/h3H;
Names and Synonyms
- Copper(I) Thiocyanate Common Name
- Thiocyanic acid, copper(1+) salt (1:1) Synonym
- Thiocyanic acid, copper(1+) salt Synonym
- Copper thiocyanate Synonym
- Cuprous thiocyanate Synonym
- Copper thiocyanate (Cu(NCS)) Synonym
- Copper monothiocyanate Synonym
- Copper(1+) thiocyanate Synonym
- Cuprous thiocyanate (CuCNS) Synonym
- Copper thiocyanate (CuCNS) Synonym
- Copper(I) thiocyanate Synonym
- Copper(I) thiocyanide Synonym
- CuSCN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.64 g/mol | CAS Common Chemistry |
| 122.63900000000001 g/mol | RDKit | |
| 122.639 g/mol | RDKit | |
| 123.64 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Copper(I)_thiocyanate | CAS Common Chemistry |
| Canonical SMILES | [Cu].N#CS | CAS Common Chemistry |
| InChI | InChI=1S/CHNS.Cu/c2-1-3;/h3H; | CAS Common Chemistry |
| InChI Key | InChIKey=WEKJRGBVEBCTRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cuprous thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.3947800000000001 | RDKit |
| 0.3948 | RDKit | |
| Molar Refractivity | 14.599 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 121.912567532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 122.64 g/mol. Edit any field — others recompute live.
