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Molecule
2-Acetylphenothiazine
CAS: 6631-94-3 · C14H11NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6631-94-3
- Molecular Formula
- C14H11NOS
- Molecular Mass
- 241.31 g/mol
Identifiers
CAS Registry Number
6631-94-3
SMILES
CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChI Key
JWGBOHJGWOPYCL-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
Names and Synonyms
- 2-Acetylphenothiazine Synonym
- Ethanone, 1-(10H-phenothiazin-2-yl)- Synonym
- Ketone, methyl phenothiazin-2-yl Synonym
- 1-(10H-Phenothiazin-2-yl)ethanone Synonym
- 2-Acetylphenothiazine Synonym
- 2-Acetyl-10H-phenothiazine Synonym
- NSC 169669 Synonym
- NSC 57951 Synonym
- 1-(10H-Phenothiazin-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.31 g/mol | CAS Common Chemistry |
| 241.315 g/mol | RDKit | |
| 241.308 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C2SC=3C=CC=CC3NC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWGBOHJGWOPYCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Acetylphenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 4.097400000000001 | RDKit |
| 4.0974 | RDKit | |
| Molar Refractivity | 70.29420000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 241.056134972 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 = 241.31 g/mol. Edit any field — others recompute live.
