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Molecule
2H-Thieno[2,3-E]-1,2-Thiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide
CAS: 59804-25-0 · C9H9NO5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59804-25-0
- Molecular Formula
- C9H9NO5S2
- Molecular Mass
- 275.31 g/mol
Identifiers
CAS Registry Number
59804-25-0
SMILES
COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1C
InChI Key
OKNMAOBDSCJUDO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5S2/c1-10-6(9(12)15-2)7(11)8-5(3-4-16-8)17(10,13)14/h3-4,11H,1-2H3
Names and Synonyms
- 2H-Thieno[2,3-E]-1,2-Thiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide Synonym
- 2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.31 g/mol | CAS Common Chemistry |
| 275.307 g/mol | RDKit | |
| 277.186 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=C(O)C=2SC=CC2S(=O)(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO5S2/c1-10-6(9(12)15-2)7(11)8-5(3-4-16-8)17(10,13)14/h3-4,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKNMAOBDSCJUDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.91 Ų | RDKit |
| LogP | 0.7818 | RDKit |
| 0.78 | chempirical lib | |
| Molar Refractivity | 60.83260000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 274.99221438800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 275.31 g/mol. Edit any field — others recompute live.
