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Molecule
Ethyl 1,6-Dihydro-2-(Methylthio)-6-Oxo-5-Pyrimidinecarboxylate
CAS: 53554-29-3 · C8H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53554-29-3
- Molecular Formula
- C8H10N2O3S
- Molecular Mass
- 214.25 g/mol
Identifiers
CAS Registry Number
53554-29-3
SMILES
CCOC(=O)c1cnc(SC)nc1O
InChI Key
HDIWKNXVBQPJCO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
Names and Synonyms
- Ethyl 1,6-Dihydro-2-(Methylthio)-6-Oxo-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 4-hydroxy-2-(methylthio)-, ethyl ester Synonym
- Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate Synonym
- Ethyl 2S-methyl-4-hydroxypyrimidine-5-carboxylate Synonym
- 2-Methylmercapto-4-hydroxy-5-carbethoxypyrimidine Synonym
- NSC 104155 Synonym
- NSC 43816 Synonym
- 4-Hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester Synonym
- 4-Hydroxy-2-methylthiopyrimidine-5-carboxylic acid ethyl ester Synonym
- 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.24599999999998 g/mol | RDKit | |
| 214.246 g/mol | RDKit | |
| 214.239 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(SC)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HDIWKNXVBQPJCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| LogP | 1.0808 | RDKit |
| Molar Refractivity | 51.43430000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 214.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 214.25 g/mol. Edit any field — others recompute live.
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