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Molecule
2-(Methylthio)-10H-Phenothiazine
CAS: 7643-08-5 · C13H11NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7643-08-5
- Molecular Formula
- C13H11NS2
- Molecular Mass
- 245.37 g/mol
Identifiers
CAS Registry Number
7643-08-5
SMILES
CSc1ccc2c(c1)Nc1ccccc1S2
InChI Key
OBVKBOLDEFIQDP-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NS2/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-(Methylthio)-10H-Phenothiazine Synonym
- 10H-Phenothiazine, 2-(methylthio)- Synonym
- Phenothiazine, 2-(methylthio)- Synonym
- 2-(Methylthio)-10H-phenothiazine Synonym
- 3-(Methylthio)phenothiazine Synonym
- 2-(Methylthio)phenothiazine Synonym
- 2-Methylthio-10H-phenothiazine Synonym
- 2-(Methylsulfanyl)-10H-phenothiazine Synonym
- 2-Methylsulfanyl-10H-phenothiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.37 g/mol | CAS Common Chemistry |
| 245.37199999999999 g/mol | RDKit | |
| 245.372 g/mol | RDKit | |
| 247.251 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2NC3=CC(SC)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NS2/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=OBVKBOLDEFIQDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.5-139.5 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-(Methylthio)-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 | 12.03 Ų | RDKit |
| LogP | 4.616700000000002 | RDKit |
| 4.6167 | RDKit | |
| Molar Refractivity | 72.07070000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 245.033291352 g/mol | RDKit |
| Boiling Point | 190-200 °C @ 0.05 Torr | CAS Common Chemistry |
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 = 245.37 g/mol. Edit any field — others recompute live.
