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4,6-Dichloro-2-(Methylthio)Pyrimidine
CAS: 6299-25-8 | C5H4Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6299-25-8
Molecular Formula:
C5H4Cl2N2S
Molecular Mass:
195.07 g/mol
Names and Synonyms:
4,6-Dichloro-2-(Methylthio)Pyrimidine
Pyrimidine, 4,6-dichloro-2-(methylthio)-
4,6-Dichloro-2-(methylthio)pyrimidine
4,6-Dichloro-2-(methylmercapto)pyrimidine
2-Methylthio-4,6-dichloropyrimidine
4,6-Dichloro-2-(methylsulfanyl)pyrimidine
NSC 44560
Identifiers:
SMILES:
CSc1nc(Cl)cc(Cl)n1
InChI:
InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
Key Properties
Melting Point
39-40 °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 | 195.07 g/mol | CAS Common Chemistry |
| 195.074 g/mol | RDKit | |
| 193.947224488 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCMLONIWOAGZJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-(methylthio)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.505300000000001 | RDKit |
| Molar Refractivity | 43.83300000000001 | RDKit |
