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2-Mercapto-4,6-Dimethylnicotinonitrile
CAS: 54585-47-6 | C8H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54585-47-6
Molecular Formula:
C8H8N2S
Molecular Mass:
164.23 g/mol
Names and Synonyms:
2-Mercapto-4,6-Dimethylnicotinonitrile
3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-thioxo-
Nicotinonitrile, 1,2-dihydro-4,6-dimethyl-2-thioxo-
1,2-Dihydro-4,6-dimethyl-2-thioxo-3-pyridinecarbonitrile
3-Cyano-2-mercapto-4,6-dimethylpyridine
2-Mercapto-4,6-dimethyl-3-pyridinecarbonitrile
2-Mercapto-4,6-dimethylnicotinonitrile
3-Cyano-4,6-dimethylpyridine-2-thiol
4,6-Dimethyl-2-mercaptonicotinonitrile
4,6-Dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile
4,6-Dimethyl-3-cyanopyridine-2(1H)-thione
3-Cyano-4,6-dimethyl-2-mercaptopyridine
4,6-Methyl-3-cyano-2(1H)-pyridinethione
Identifiers:
SMILES:
Cc1cc(C)c(C#N)c(S)n1
InChI:
InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
Key Properties
Melting Point
264 °C (decomp) @ Solvent: Acetic acid
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 | 164.23 g/mol | CAS Common Chemistry |
| 164.233 g/mol | RDKit | |
| 164.040819256 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=S)NC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CZRHEROEPICLRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264 °C (decomp) @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Mercapto-4,6-dimethylnicotinonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.8588200000000001 | RDKit |
| Molar Refractivity | 45.67800000000002 | RDKit |
