Back to Search
Molecule
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
Identifiers
CAS Registry Number
10351-06-1
SMILES
Sc1c(Cl)c(Cl)nc(Cl)c1Cl
InChI Key
LVUQDNJRAHUUSB-UHFFFAOYSA-N
InChI
InChI=1S/C5HCl4NS/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
Names and Synonyms
- 2,3,5,6-Tetrachloro-4-Pyridinethiol Synonym
- 4-Pyridinethiol, 2,3,5,6-tetrachloro- Synonym
- 2,3,5,6-Tetrachloro-4-pyridinethiol Synonym
- 2,3,5,6-Tetrachloro-4-mercaptopyridine Synonym
- 2,3,5,6-Tetrachloro-4-pyridyl mercaptan Synonym
- Tetrachloropyridine-4-thiol Synonym
- 2,3,5,6-Tetrachloro-1H-pyridine-4-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.95 g/mol | CAS Common Chemistry |
| 248.949 g/mol | RDKit | |
| 250.823 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.9838999999999998 | RDKit |
| 3.9839 | RDKit | |
| Molar Refractivity | 51.529 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.858380752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 248.95 g/mol. Edit any field — others recompute live.
