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Molecule
3-Thiophenecarboxylic Acid
CAS: 88-13-1 · C5H4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-13-1
- Molecular Formula
- C5H4O2S
- Molecular Mass
- 128.15 g/mol
Identifiers
CAS Registry Number
88-13-1
SMILES
O=C(O)c1ccsc1
InChI Key
YNVOMSDITJMNET-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
Names and Synonyms
- 3-Thiophenecarboxylic Acid Systematic Name
- 3-Thiophenecarboxylic acid Synonym
- 3-Thenoic acid Synonym
- β-Thiophenecarboxylic acid Synonym
- β-Thiophenic acid Synonym
- 3-Thienylcarboxylic acid Synonym
- 3-Carboxythiophene Synonym
- NSC 66314 Synonym
- Thiophene-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.15 g/mol | CAS Common Chemistry |
| 128.152 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4463 | RDKit |
| Molar Refractivity | 31.278299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.993200368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 128.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O2S.
