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Molecule
10H-Phenothiazine-2-Carbonitrile
CAS: 38642-74-9 · C13H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38642-74-9
- Molecular Formula
- C13H8N2S
- Molecular Mass
- 224.29 g/mol
Identifiers
CAS Registry Number
38642-74-9
SMILES
N#Cc1ccc2c(c1)Nc1ccccc1S2
InChI Key
XZSIGWOVDPSPMG-UHFFFAOYSA-N
InChI
InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
Names and Synonyms
- 10H-Phenothiazine-2-Carbonitrile Synonym
- 10H-Phenothiazine-2-carbonitrile Synonym
- Phenothiazine-2-carbonitrile Synonym
- 2-Cyanophenothiazine Synonym
- NSC 170554 Synonym
- 2-(Cyano)-10H-phenothiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.29 g/mol | CAS Common Chemistry |
| 224.288 g/mol | RDKit | |
| 224.281 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C2SC=3C=CC=CC3NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H | CAS Common Chemistry |
| InChI Key | InChIKey=XZSIGWOVDPSPMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 10H-Phenothiazine-2-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 3.7664800000000005 | RDKit |
| 3.7665 | RDKit | |
| Molar Refractivity | 65.00470000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 224.29 g/mol. Edit any field — others recompute live.
