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Molecule
2-Amino-5-Ethyl-3-Thiophenecarboxylic Acid Methyl Ester
CAS: 19156-63-9 · C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19156-63-9
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
19156-63-9
SMILES
CCc1cc(C(=O)OC)c(N)s1
InChI Key
YFGOHKLTZXZUPH-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3
Names and Synonyms
- 2-Amino-5-Ethyl-3-Thiophenecarboxylic Acid Methyl Ester Systematic Name
- 3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, methyl ester Synonym
- Methyl 5-ethyl-2-amino-thiophene-3-carboxylate Synonym
- Methyl 2-amino-5-ethyl-3-thiophenecarboxylate Synonym
- 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 185.241 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=C(SC1N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFGOHKLTZXZUPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester | 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 | 1.6793 | RDKit |
| 1.77 | chempirical lib | |
| Molar Refractivity | 49.448900000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 185.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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|---|
200 ppm
180
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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 = 185.25 g/mol. Edit any field — others recompute live.
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