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Molecule
Pyrazinemethanethiol
CAS: 59021-02-2 · C5H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59021-02-2
- Molecular Formula
- C5H6N2S
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
59021-02-2
SMILES
SCc1cnccn1
InChI Key
VQFGDOHENLRPFB-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
Names and Synonyms
- Pyrazinemethanethiol Synonym
- 2-Pyrazinemethanethiol Synonym
- Pyrazinemethanethiol Synonym
- Pyrazinylmethyl mercaptan Synonym
- 2-(Mercaptomethyl)pyrazine Synonym
- (Pyrazin-2-yl)methanethiol 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 | |
| 126.177 g/mol | chempirical lib | |
| Canonical SMILES | SCC1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VQFGDOHENLRPFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrazinemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 0.9063999999999999 | RDKit |
| 0.9064 | RDKit | |
| 0.88 | chempirical lib | |
| Molar Refractivity | 34.722 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
Related
Related molecules
Other compounds with formula C5H6N2S.
