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Molecule
2-Methoxy-10H-Phenothiazine
CAS: 1771-18-2 · C13H11NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1771-18-2
- Molecular Formula
- C13H11NOS
- Molecular Mass
- 229.30 g/mol
Identifiers
CAS Registry Number
1771-18-2
SMILES
COc1ccc2c(c1)Nc1ccccc1S2
InChI Key
DLYKFPHPBCTAKD-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NOS/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
Names and Synonyms
- 2-Methoxy-10H-Phenothiazine Synonym
- 10H-Phenothiazine, 2-methoxy- Synonym
- Phenothiazine, 2-methoxy- Synonym
- 2-Methoxy-10H-phenothiazine Synonym
- 2-Methoxyphenothiazine Synonym
- NSC 72107 Synonym
- MP-H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.30 g/mol | CAS Common Chemistry |
| 229.304 g/mol | RDKit | |
| 229.297 g/mol | chempirical lib | |
| Canonical SMILES | O(C1=CC=C2SC=3C=CC=CC3NC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NOS/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLYKFPHPBCTAKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184.5 °C | CAS Common Chemistry |
| Name | 2-Methoxy-10H-phenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 3.9034000000000013 | RDKit |
| 3.9034 | RDKit | |
| Molar Refractivity | 66.84170000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 229.056134972 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.
External Resources
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MW = 229.30 g/mol. Edit any field — others recompute live.
