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Molecule
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
Identifiers
CAS Registry Number
26638-66-4
SMILES
CN1c2ccccc2C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChI Key
FHICZIHQHGRZLE-UHFFFAOYSA-N
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
Names and Synonyms
- Dibenzo[C,F][1,2]Thiazepine, 3,11-Dichloro-6,11-Dihydro-6-Methyl-, 5,5-Dioxide Synonym
- Dibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6,11-dihydro-6-methyl-, 5,5-dioxide Synonym
- 5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide Synonym
- 3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine Synonym
- 3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.22 g/mol | CAS Common Chemistry |
| 328.207 g/mol | chempirical lib | |
| 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 |
| 3.8067 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 81.17880000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 326.98875495199997 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.
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MW = 328.22 g/mol. Edit any field — others recompute live.
