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Molecule
4-Methyl-2-(Methylthio)Pyrimidine
CAS: 14001-63-9 · C6H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14001-63-9
- Molecular Formula
- C6H8N2S
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
14001-63-9
SMILES
CSc1nccc(C)n1
InChI Key
UCERVHYBSTYCQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
Names and Synonyms
- 4-Methyl-2-(Methylthio)Pyrimidine Systematic Name
- Pyrimidine, 4-methyl-2-(methylthio)- Synonym
- 4-Methyl-2-(methylthio)pyrimidine Synonym
- 2-Methylthio-4-methylpyrimidine Synonym
- 4-Methyl-2-methylsulfanylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.211 g/mol | RDKit | |
| 142.097 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC(=NC1SC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCERVHYBSTYCQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-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 | 1.50692 | RDKit |
| 1.5069 | RDKit | |
| Molar Refractivity | 38.55000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 140.040819256 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 1 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 = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2S.
