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2-Mercaptopyridine
CAS: 2637-34-5 | C5H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2637-34-5
Molecular Formula:
C5H5NS
Molecular Mass:
111.17 g/mol
Names and Synonyms:
2-Mercaptopyridine
2(1H)-Pyridinethione
2-Mercaptopyridine
2-Thiopyridine
2-Pyridinethiol
2-Pyridinethione
2-Thiopyridone
2-Pyridyl mercaptan
WR 608
2-Pyridylthiol
2-Sulfanylpyridine
1H-Pyridine-2-thione
NSC 41337
Alrithiol-2
1,2-Dihydropyridine-2-thione
2-Pyridothione
Identifiers:
SMILES:
Sc1ccccn1
InChI:
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
Key Properties
Melting Point
128-130 °C
CAS Common Chemistry
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 | 111.17 g/mol | CAS Common Chemistry |
| 111.16899999999998 g/mol | RDKit | |
| 111.01427016 g/mol | RDKit | |
| Canonical SMILES | S=C1C=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WHMDPDGBKYUEMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C | CAS Common Chemistry |
| Name | 2-Mercaptopyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.3702999999999996 | RDKit |
| Molar Refractivity | 31.488999999999994 | RDKit |
