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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
Names and Synonyms:
2-Methoxy-10H-Phenothiazine
10H-Phenothiazine, 2-methoxy-
Phenothiazine, 2-methoxy-
2-Methoxy-10H-phenothiazine
2-Methoxyphenothiazine
NSC 72107
MP-H
Identifiers:
SMILES:
COc1ccc2c(c1)Nc1ccccc1S2
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
Key Properties
Melting Point
184.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.30 g/mol | CAS Common Chemistry |
| 229.304 g/mol | RDKit | |
| 229.056134972 g/mol | RDKit | |
| 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 |
| LogP | 3.9034000000000013 | RDKit |
| Molar Refractivity | 66.84170000000003 | RDKit |
