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Molecule
2-Thiophenecarboxamide
CAS: 5813-89-8 · C5H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5813-89-8
- Molecular Formula
- C5H5NOS
- Molecular Mass
- 127.17 g/mol
Identifiers
CAS Registry Number
5813-89-8
SMILES
NC(=O)c1cccs1
InChI Key
DENPQNAWGQXKCU-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
Names and Synonyms
- 2-Thiophenecarboxamide Systematic Name
- 2-Thiophenecarboxamide Synonym
- 2-Thenamide Synonym
- 2-(Aminocarbonyl)thiophene Synonym
- NSC 109369 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.16799999999998 g/mol | RDKit | |
| 127.168 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DENPQNAWGQXKCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxamide | 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 | 43.09 Ų | RDKit |
| LogP | 0.8470000000000001 | RDKit |
| 0.847 | RDKit | |
| Molar Refractivity | 32.8369 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 127.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NOS.
