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Copper(I) Thiophene-2-Carboxylate
CAS: 68986-76-5 | C5H3CuO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68986-76-5
Molecular Formula:
C5H3CuO2S
Molecular Mass:
190.69 g/mol
Names and Synonyms:
Copper(I) Thiophene-2-Carboxylate
Copper, (2-thiophenecarboxylato-κO2,κS1)-
Copper, (2-thiophenecarboxylato-O2,S1)-
2-Thiophenecarboxylic acid, copper complex
(2-Thiophenecarboxylato-κO2,κS1)copper
Copper(I) thiophene-2-carboxylate
Cuprous 2-thiophenecarboxylate
(2-Thiophenecarboxylato)copper
Copper(1+) thiophene-2-carboxylate
Copper thiophene-2-carboxylate
CuTC
Copper 2-thienylcarboxylate
Copper 2-thiophenecarboxylate
(2-Thiophenecarboxylato-κO2,κS1)copper (CuTC)
Identifiers:
SMILES:
O=C([O-])c1cccs1.[Cu+]
InChI:
InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
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 | 190.69 g/mol | CAS Common Chemistry |
| 190.68999999999997 g/mol | RDKit | |
| 189.914972836 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Copper(I)_thiophene-2-carboxylate | CAS Common Chemistry |
| Canonical SMILES | O=C1[O-][Cu+][S]2C=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFJMFSWCBVEHBA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (2-Thiophenecarboxylato-κO2,κS1)copper | CAS Common Chemistry |
| Copper(I) thiophene-2-carboxylate | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 0.10909999999999992 | RDKit |
| Molar Refractivity | 28.649499999999993 | RDKit |
