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2-(Methylthio)-3-Ethylpyrazine
CAS: 72987-62-3 | C7H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72987-62-3
Molecular Formula:
C7H10N2S
Molecular Mass:
154.24 g/mol
Names and Synonyms:
2-(Methylthio)-3-Ethylpyrazine
Pyrazine, 2-ethyl-3-(methylthio)-
2-Ethyl-3-(methylthio)pyrazine
2-(Methylthio)-3-ethylpyrazine
2-Ethyl-3-methylthiopyrazine
2-Ethyl-3-(methylsulfanyl)pyrazine
Identifiers:
SMILES:
CCc1nccnc1SC
InChI:
InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
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 | 154.24 g/mol | CAS Common Chemistry |
| 154.23799999999997 g/mol | RDKit | |
| 154.05646932 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1SC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYHPPOMSLGJAAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)-3-ethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.7609 | RDKit |
| Molar Refractivity | 43.191000000000024 | RDKit |
