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Pyrazinemethanethiol
CAS: 59021-02-2 | C5H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59021-02-2
Molecular Formula:
C5H6N2S
Molecular Weight:
126.18399999999998 g/mol
Names and Synonyms:
Pyrazinemethanethiol
2-Pyrazinemethanethiol
Pyrazinemethanethiol
Pyrazinylmethyl mercaptan
2-(Mercaptomethyl)pyrazine
(Pyrazin-2-yl)methanethiol
Identifiers:
SMILES:
SCc1cnccn1
InChI:
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.18399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.02516919199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9063999999999999 | RDKit |
| molecular_mass | 126.18 g/mol | Legacy Database |
| cas-canonical-smile | SCC1=NC=CN=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VQFGDOHENLRPFB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pyrazinemethanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.722 | RDKit |
