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Molecule
Ethyl 2-Amino-5-Methylthiophene-3-Carboxylate
CAS: 4815-32-1 · C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4815-32-1
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
4815-32-1
SMILES
CCOC(=O)c1cc(C)sc1N
InChI Key
AYBUNZGJQVYGTM-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3
Names and Synonyms
- Ethyl 2-Amino-5-Methylthiophene-3-Carboxylate Synonym
- 3-Thiophenecarboxylic acid, 2-amino-5-methyl-, ethyl ester Synonym
- Ethyl 2-amino-5-methylthiophene-3-carboxylate Synonym
- 2-Amino-3-carboethoxy-5-methylthiophene Synonym
- 2-Amino-5-methylthiophene-3-carboxylic acid ethyl ester Synonym
- 2-Amino-5-methyl-3-ethoxycarbonylthiophene Synonym
- 2-Amino-3-ethoxycarbonyl-5-methylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Ethyl 2-amino-5-methylthiophene-3-carboxylate | CAS Common Chemistry |
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.24799999999996 g/mol | RDKit | |
| 185.248 g/mol | RDKit | |
| 187.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=C(SC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYBUNZGJQVYGTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.81542 | RDKit |
| 1.8154 | RDKit | |
| Molar Refractivity | 49.42490000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 185.051049592 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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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 = 185.25 g/mol. Edit any field — others recompute live.
Related
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