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Molecule
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
Identifiers
CAS Registry Number
35250-53-4
SMILES
SCCc1cnccn1
InChI Key
QKVWBAMZPUHCMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
Names and Synonyms
- Pyrazineethanethiol Synonym
- 2-Pyrazineethanethiol Synonym
- Pyrazineethanethiol Synonym
- 2-Pyrazinylethylmercaptan Synonym
- 2-(Pyrazin-2-yl)ethanethiol Synonym
- Mercaptoethylpyrazine Synonym
- 2-(Pyrazin-2-yl)ethane-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.211 g/mol | RDKit | |
| 140.204 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 140.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2S.
