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2-(Methylthio)Pyrazine
CAS: 21948-70-9 | C5H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21948-70-9
Molecular Formula:
C5H6N2S
Molecular Mass:
126.18 g/mol
Names and Synonyms:
2-(Methylthio)Pyrazine
Pyrazine, 2-(methylthio)-
Pyrazine, (methylthio)-
2-(Methylthio)pyrazine
2-Methylmercaptopyrazine
Methyl pyrazinyl sulfide
(Methylthio)pyrazine
Pyrazinyl methyl sulfide
2-Methylsulfanylpyrazine
2-(Methylsulfanyl)pyrazine
Identifiers:
SMILES:
CSc1cnccn1
InChI:
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
Key Properties
Melting Point
45-47.5 °C @ Solvent: Ligroine
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 | 126.18 g/mol | CAS Common Chemistry |
| 126.18399999999998 g/mol | RDKit | |
| 126.02516919199999 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(SC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBPBOWBQRUXMFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-(Methylthio)pyrazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.1985 | RDKit |
| Molar Refractivity | 33.813 | RDKit |
