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Molecule
1H-Thieno[2,3-C][1,2]Thiazin-4(3H)-One, 1,5,6-Trimethyl-, 2,2-Dioxide
CAS: 175202-79-6 · C9H11NO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175202-79-6
- Molecular Formula
- C9H11NO3S2
- Molecular Mass
- 245.33 g/mol
Identifiers
CAS Registry Number
175202-79-6
SMILES
Cc1sc2c(c1C)C(=O)CS(=O)(=O)N2C
InChI Key
LXRNFMSHWRSCAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3S2/c1-5-6(2)14-9-8(5)7(11)4-15(12,13)10(9)3/h4H2,1-3H3
Names and Synonyms
- 1H-Thieno[2,3-C][1,2]Thiazin-4(3H)-One, 1,5,6-Trimethyl-, 2,2-Dioxide Systematic Name
- 1H-Thieno[2,3-c][1,2]thiazin-4(3H)-one, 1,5,6-trimethyl-, 2,2-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.33 g/mol | CAS Common Chemistry |
| 245.32499999999996 g/mol | RDKit | |
| 245.325 g/mol | RDKit | |
| 247.204 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=C(SC(=C2C)C)N(C)S(=O)(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3S2/c1-5-6(2)14-9-8(5)7(11)4-15(12,13)10(9)3/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXRNFMSHWRSCAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Thieno[2,3-c][1,2]thiazin-4(3H)-one, 1,5,6-trimethyl-, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 1.3272400000000002 | RDKit |
| 1.3272 | RDKit | |
| Molar Refractivity | 60.31330000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 245.018035212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
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.
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MW = 245.33 g/mol. Edit any field — others recompute live.
