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Molecule
2-Mercaptopyridine
CAS: 73018-10-7 · C5H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73018-10-7
- Molecular Formula
- C5H5NS
- Molecular Mass
- 111.17 g/mol
Identifiers
CAS Registry Number
73018-10-7
SMILES
Sc1ccccn1
InChI Key
WHMDPDGBKYUEMW-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
Names and Synonyms
- 2-Mercaptopyridine Synonym
- 2-Pyridinethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.17 g/mol | CAS Common Chemistry |
| 111.16899999999998 g/mol | RDKit | |
| 111.169 g/mol | RDKit | |
| 113.055 g/mol | chempirical lib | |
| 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 |
| 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 |
| 12.03 Ų | chempirical lib | |
| LogP | 1.3702999999999996 | RDKit |
| 1.3703 | RDKit | |
| Molar Refractivity | 31.488999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.01427016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 111.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NS.
