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Molecule
2-(Methylthio)Pyrazine
CAS: 21948-70-9 · C5H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21948-70-9
- Molecular Formula
- C5H6N2S
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
21948-70-9
SMILES
CSc1cnccn1
InChI Key
KBPBOWBQRUXMFV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
Names and Synonyms
- 2-(Methylthio)Pyrazine Systematic Name
- Pyrazine, 2-(methylthio)- Synonym
- Pyrazine, (methylthio)- Synonym
- 2-(Methylthio)pyrazine Synonym
- 2-Methylmercaptopyrazine Synonym
- Methyl pyrazinyl sulfide Synonym
- (Methylthio)pyrazine Synonym
- Pyrazinyl methyl sulfide Synonym
- 2-Methylsulfanylpyrazine Synonym
- 2-(Methylsulfanyl)pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.18 g/mol | CAS Common Chemistry |
| 126.18399999999998 g/mol | RDKit | |
| 126.184 g/mol | RDKit | |
| 128.07 g/mol | chempirical lib | |
| 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 |
| 24.39 Ų | chempirical lib | |
| LogP | 1.1985 | RDKit |
| Molar Refractivity | 33.813 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 126.02516919199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 126.18 g/mol. Edit any field — others recompute live.
