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Pyrazineethanethiol
CAS: 35250-53-4 | C6H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35250-53-4
Molecular Formula:
C6H8N2S
Molecular Mass:
140.21 g/mol
Names and Synonyms:
Pyrazineethanethiol
2-Pyrazineethanethiol
Pyrazineethanethiol
2-Pyrazinylethylmercaptan
2-(Pyrazin-2-yl)ethanethiol
Mercaptoethylpyrazine
2-(Pyrazin-2-yl)ethane-1-thiol
Identifiers:
SMILES:
SCCc1cnccn1
InChI:
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
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 | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.040819256 g/mol | RDKit | |
| Canonical SMILES | SCCC1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKVWBAMZPUHCMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrazineethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 0.9489 | RDKit |
| Molar Refractivity | 39.58900000000002 | RDKit |
