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Molecule
Ethyl 2-Amino-4,5-Dimethylthiophene-3-Carboxylate
CAS: 4815-24-1 · C9H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4815-24-1
- Molecular Formula
- C9H13NO2S
- Molecular Mass
- 199.27 g/mol
Identifiers
CAS Registry Number
4815-24-1
SMILES
CCOC(=O)c1c(N)sc(C)c1C
InChI Key
JYSDXODDWAQWJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
Names and Synonyms
- Ethyl 2-Amino-4,5-Dimethylthiophene-3-Carboxylate Synonym
- 3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester Synonym
- Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate Synonym
- 2-Amino-3-carbethoxy-4,5-dimethylthiophene Synonym
- 2-Amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester Synonym
- NSC 86908 Synonym
- 2-Amino-3-(ethoxycarbonyl)-4,5-dimethylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.27 g/mol | CAS Common Chemistry |
| 199.27499999999998 g/mol | RDKit | |
| 199.275 g/mol | RDKit | |
| 201.161 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(SC(=C1C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYSDXODDWAQWJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.1238400000000004 | RDKit |
| 2.1238 | RDKit | |
| Molar Refractivity | 54.16190000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 199.066699656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 199.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2S.
