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2-Mercaptopyridine
CAS: 73018-10-7 | C5H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73018-10-7
Molecular Formula:
C5H5NS
Molecular Mass:
111.17 g/mol
Names and Synonyms:
2-Mercaptopyridine
2-Pyridinethiol
Identifiers:
SMILES:
Sc1ccccn1
InChI:
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Mercaptopyridine | CAS Common Chemistry |
| Canonical SMILES | SC1=NC=CC=C1 | 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 |
| Name | 2-Pyridinethiol | CAS Common Chemistry |
| 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 |
