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Molecule
4,6-Dichloro-2-(Methylthio)Pyrimidine
CAS: 6299-25-8 · C5H4Cl2N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6299-25-8
- Molecular Formula
- C5H4Cl2N2S
- Molecular Mass
- 195.07 g/mol
Identifiers
CAS Registry Number
6299-25-8
SMILES
CSc1nc(Cl)cc(Cl)n1
InChI Key
FCMLONIWOAGZJX-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
Names and Synonyms
- 4,6-Dichloro-2-(Methylthio)Pyrimidine Systematic Name
- Pyrimidine, 4,6-dichloro-2-(methylthio)- Synonym
- 4,6-Dichloro-2-(methylthio)pyrimidine Synonym
- 4,6-Dichloro-2-(methylmercapto)pyrimidine Synonym
- 2-Methylthio-4,6-dichloropyrimidine Synonym
- 4,6-Dichloro-2-(methylsulfanyl)pyrimidine Synonym
- NSC 44560 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.07 g/mol | CAS Common Chemistry |
| 195.074 g/mol | RDKit | |
| 196.954 g/mol | chempirical lib | |
| 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 |
| 24.39 Ų | chempirical lib | |
| LogP | 2.505300000000001 | RDKit |
| 2.5053 | RDKit | |
| Molar Refractivity | 43.83300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.947224488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 195.07 g/mol. Edit any field — others recompute live.
