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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
Loading 3D structure...
Basic Information
CAS Registry Number:
59804-25-0
Molecular Formula:
C9H9NO5S2
Molecular Mass:
275.31 g/mol
Names and Synonyms:
2H-Thieno[2,3-E]-1,2-Thiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide
2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide
Identifiers:
SMILES:
COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.31 g/mol | CAS Common Chemistry |
| 275.307 g/mol | RDKit | |
| 274.99221438800004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 60.83260000000001 | RDKit |
