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Molecule
4-Chloro-2-(Methylthio)Pyrimidine
CAS: 49844-90-8 · C5H5ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49844-90-8
- Molecular Formula
- C5H5ClN2S
- Molecular Mass
- 160.63 g/mol
Identifiers
CAS Registry Number
49844-90-8
SMILES
CSc1nccc(Cl)n1
InChI Key
DFOHHQRGDOQMKG-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
Names and Synonyms
- 4-Chloro-2-(Methylthio)Pyrimidine Systematic Name
- Pyrimidine, 4-chloro-2-(methylthio)- Synonym
- 4-Chloro-2-(methylthio)pyrimidine Synonym
- 4-Chloro-2-(methylsulfanyl)pyrimidine Synonym
- 2-(Methylthio)-4-chloropyrimidine Synonym
- 4-Chloro-2-(methylmercapto)pyrimidine Synonym
- NSC 100866 Synonym
- 6-Chloro-2-methylthiopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.63 g/mol | CAS Common Chemistry |
| 160.629 g/mol | RDKit | |
| 162.512 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC(=NC=C1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFOHHQRGDOQMKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-(methylthio)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8518999999999999 | RDKit |
| 1.8519 | RDKit | |
| Molar Refractivity | 38.823000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 159.98619684 g/mol | RDKit |
| Boiling Point | 122 °C @ 18 Torr | CAS Common Chemistry |
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
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MW = 160.63 g/mol. Edit any field — others recompute live.
