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Molecule
2-Thiopheneglyoxylic Acid
CAS: 4075-59-6 · C6H4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4075-59-6
- Molecular Formula
- C6H4O3S
- Molecular Mass
- 156.16 g/mol
Identifiers
CAS Registry Number
4075-59-6
SMILES
O=C(O)C(=O)c1cccs1
InChI Key
GIWRVUADKUVEGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
Names and Synonyms
- 2-Thiopheneglyoxylic Acid Systematic Name
- 2-Thiopheneacetic acid, α-oxo- Synonym
- 2-Thiopheneglyoxylic acid Synonym
- α-Oxo-2-thiopheneacetic acid Synonym
- 2-Thienylglyoxylic acid Synonym
- 2-Thienylglyoxalic acid Synonym
- (2-Thienyl)oxoacetic acid Synonym
- α-Thienylglyoxalic acid Synonym
- 2-(2-Thienyl)-2-oxoacetic acid Synonym
- Oxo(thien-2-yl)acetic acid Synonym
- 2-Oxo-2-(thiophen-2-yl)acetic acid Synonym
- 2-Oxo-2-(2-thienyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.16 g/mol | CAS Common Chemistry |
| 156.16199999999998 g/mol | RDKit | |
| 156.162 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GIWRVUADKUVEGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5 °C | CAS Common Chemistry |
| Name | 2-Thiopheneglyoxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.0154 | RDKit |
| Molar Refractivity | 36.285300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.988114988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 156.16 g/mol. Edit any field — others recompute live.
