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4-Mercaptopyridine
CAS: 4556-23-4 | C5H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4556-23-4
Molecular Formula:
C5H5NS
Molecular Weight:
111.16899999999998 g/mol
Names and Synonyms:
4-Mercaptopyridine
4-Pyridinethiol
NSC 76036
4-Sulfanylpyridine
4-Thiopyridine
4-Mercaptopyridine
Identifiers:
SMILES:
S=c1cc[nH]cc1
InChI:
InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.17 g/mol | Legacy Database |
| cas-canonical-smile | SC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=FHTDDANQIMVWKZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177 °C (decomp) @ Solvent: Benzene None | Legacy Database |
| cas-name | 4-Mercaptopyridine None | Legacy Database |
| LogP | 1.74419 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.16899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.626699999999996 | RDKit |
