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2,3,5,6-Tetrachloro-4-Pyridinethiol
CAS: 10351-06-1 | C5HCl4NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10351-06-1
Molecular Formula:
C5HCl4NS
Molecular Mass:
248.95 g/mol
Names and Synonyms:
2,3,5,6-Tetrachloro-4-Pyridinethiol
4-Pyridinethiol, 2,3,5,6-tetrachloro-
2,3,5,6-Tetrachloro-4-pyridinethiol
2,3,5,6-Tetrachloro-4-mercaptopyridine
2,3,5,6-Tetrachloro-4-pyridyl mercaptan
Tetrachloropyridine-4-thiol
2,3,5,6-Tetrachloro-1H-pyridine-4-thione
Identifiers:
SMILES:
Sc1c(Cl)c(Cl)nc(Cl)c1Cl
InChI:
InChI=1S/C5HCl4NS/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
Key Properties
Melting Point
164-165 °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 | 248.95 g/mol | CAS Common Chemistry |
| 248.949 g/mol | RDKit | |
| 246.858380752 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C(Cl)=C(S)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5HCl4NS/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LVUQDNJRAHUUSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrachloro-4-pyridinethiol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.9838999999999998 | RDKit |
| Molar Refractivity | 51.529 | RDKit |
