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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
Loading 3D structure...
Basic Information
CAS Registry Number:
175202-79-6
Molecular Formula:
C9H11NO3S2
Molecular Weight:
245.32499999999996 g/mol
Names and Synonyms:
1H-Thieno[2,3-C][1,2]Thiazin-4(3H)-One, 1,5,6-Trimethyl-, 2,2-Dioxide
1H-Thieno[2,3-c][1,2]thiazin-4(3H)-one, 1,5,6-trimethyl-, 2,2-dioxide
Identifiers:
SMILES:
Cc1sc2c(c1C)C(=O)CS(=O)(=O)N2C
InChI:
InChI=1S/C9H11NO3S2/c1-5-6(2)14-9-8(5)7(11)4-15(12,13)10(9)3/h4H2,1-3H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 245.33 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C2=C(SC(=C2C)C)N(C)S(=O)(=O)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H11NO3S2/c1-5-6(2)14-9-8(5)7(11)4-15(12,13)10(9)3/h4H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LXRNFMSHWRSCAY-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1H-Thieno[2,3-c][1,2]thiazin-4(3H)-one, 1,5,6-trimethyl-, 2,2-dioxide | Legacy Database | |
| LogP | 1.3272400000000002 | RDKit | |
| Molecular | Molecular Weight | 245.32499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 245.018035212 g/mol | RDKit |
| Heavy | Heavy Atom Count | 15 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 54.45 Ų | RDKit |
| Molar | Molar Refractivity | 60.31330000000003 | RDKit |
