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Molecule
Dioxopromethazine
CAS: 13754-56-8 · C17H20N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13754-56-8
- Molecular Formula
- C17H20N2O2S
- Molecular Mass
- 316.43 g/mol
Identifiers
CAS Registry Number
13754-56-8
SMILES
CC(CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C
InChI Key
FDXKCOBAFGSMDJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)22(20,21)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
Names and Synonyms
- Dioxopromethazine Synonym
- 10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, 5,5-dioxide Synonym
- Phenothiazine, 10-[2-(dimethylamino)propyl]-, 5,5-dioxide Synonym
- Promethazine 5,5-dioxide Synonym
- Prothanon Synonym
- 9,9-Dioxopromethazine Synonym
- 9,9-Dioxypromethazin Synonym
- Dioxopromethazine Synonym
- 1-(5,5-Dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.43 g/mol | CAS Common Chemistry |
| 316.42600000000004 g/mol | RDKit | |
| 316.426 g/mol | RDKit | |
| 316.419 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)C=2C=CC=CC2N(C=3C=CC=CC31)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)22(20,21)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FDXKCOBAFGSMDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C | CAS Common Chemistry |
| Name | Dioxopromethazine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| LogP | 2.921000000000001 | RDKit |
| 2.921 | RDKit | |
| Molar Refractivity | 88.49080000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 316.12454888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 316.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H20N2O2S.
