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Molecule
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
Identifiers
CAS Registry Number
68986-76-5
SMILES
O=C([O-])c1cccs1.[Cu+]
InChI Key
SFJMFSWCBVEHBA-UHFFFAOYSA-M
InChI
InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
Names and Synonyms
- Copper(I) Thiophene-2-Carboxylate Common Name
- Copper, (2-thiophenecarboxylato-κO2,κS1)- Synonym
- Copper, (2-thiophenecarboxylato-O2,S1)- Synonym
- 2-Thiophenecarboxylic acid, copper complex Synonym
- (2-Thiophenecarboxylato-κO2,κS1)copper Synonym
- Copper(I) thiophene-2-carboxylate Synonym
- Cuprous 2-thiophenecarboxylate Synonym
- (2-Thiophenecarboxylato)copper Synonym
- Copper(1+) thiophene-2-carboxylate Synonym
- Copper thiophene-2-carboxylate Synonym
- CuTC Synonym
- Copper 2-thienylcarboxylate Synonym
- Copper 2-thiophenecarboxylate Synonym
- (2-Thiophenecarboxylato-κO2,κS1)copper (CuTC) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.69 g/mol | CAS Common Chemistry |
| 190.68999999999997 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 |
| 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 |
| 40.13 Ų | RDKit | |
| LogP | 0.10909999999999992 | RDKit |
| 0.1091 | RDKit | |
| Molar Refractivity | 28.649499999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.914972836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 190.69 g/mol. Edit any field — others recompute live.
