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Dibenzo[C,F][1,2]Thiazepine, 3,11-Dichloro-6,11-Dihydro-6-Methyl-, 5,5-Dioxide
CAS: 26638-66-4 | C14H11Cl2NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26638-66-4
Molecular Formula:
C14H11Cl2NO2S
Molecular Mass:
328.22 g/mol
Names and Synonyms:
Dibenzo[C,F][1,2]Thiazepine, 3,11-Dichloro-6,11-Dihydro-6-Methyl-, 5,5-Dioxide
Dibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6,11-dihydro-6-methyl-, 5,5-dioxide
5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide
3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine
3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide
Identifiers:
SMILES:
CN1c2ccccc2C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChI:
InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.22 g/mol | CAS Common Chemistry |
| 326.98875495199997 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)C2=CC(Cl)=CC=C2C(Cl)C=3C=CC=CC3N1C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHICZIHQHGRZLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6,11-dihydro-6-methyl-, 5,5-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 3.806700000000002 | RDKit |
| Molar Refractivity | 81.17880000000004 | RDKit |
