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Molecule
Ethyl 2-Thienylglyoxylate
CAS: 4075-58-5 · C8H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4075-58-5
- Molecular Formula
- C8H8O3S
- Molecular Mass
- 184.22 g/mol
Identifiers
CAS Registry Number
4075-58-5
SMILES
CCOC(=O)C(=O)c1cccs1
InChI Key
GHOVLEQTRNXASK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3
Names and Synonyms
- Ethyl 2-Thienylglyoxylate Common Name
- 2-Thiopheneacetic acid, α-oxo-, ethyl ester Synonym
- 2-Thiopheneglyoxylic acid, ethyl ester Synonym
- Ethyl 2-thienylglyoxylate Synonym
- Ethyl 2-oxo-2-(2′-thienyl)acetate Synonym
- Ethyl 2-thiopheneglyoxylate Synonym
- Ethyl α-oxo-2-thiopheneacetate Synonym
- Ethyl 2-oxo-2-(2-thienyl)ethanoate Synonym
- Ethyl 2-oxo-2-thienylacetate Synonym
- Ethyl oxo(2-thienyl)acetate Synonym
- 2-Oxo-2-(thiophen-2-yl)acetic acid ethyl ester Synonym
- Ethyl 2-oxo-2-(2-thienyl)acetate Synonym
- Ethyl 2-oxo-2-(thiophen-2-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.22 g/mol | CAS Common Chemistry |
| 184.216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHOVLEQTRNXASK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-thienylglyoxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4939 | RDKit |
| Molar Refractivity | 45.28250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 184.019415116 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 3 Torr | CAS Common Chemistry |
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 = 184.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3S.
