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Molecule
10-Methylphenothiazine
CAS: 1207-72-3 · C13H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1207-72-3
- Molecular Formula
- C13H11NS
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
1207-72-3
SMILES
CN1c2ccccc2Sc2ccccc21
InChI Key
QXBUYALKJGBACG-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3
Names and Synonyms
- 10-Methylphenothiazine Synonym
- 10H-Phenothiazine, 10-methyl- Synonym
- Phenothiazine, 10-methyl- Synonym
- 10-Methyl-10H-phenothiazine Synonym
- N-Methylphenothiazine Synonym
- 10-Methylphenothiazine Synonym
- NSC 120 Synonym
- J 3-56 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.30499999999998 g/mol | RDKit | |
| 213.305 g/mol | RDKit | |
| 215.191 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2N(C=3C=CC=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXBUYALKJGBACG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5 °C | CAS Common Chemistry |
| Name | 10-Methylphenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.919100000000002 | RDKit |
| 3.9191 | RDKit | |
| Molar Refractivity | 65.07000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 213.061220352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 213.30 g/mol. Edit any field — others recompute live.
