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Molecule
4,6-Dimethyl-2-(Methylthio)Pyrimidine
CAS: 14001-64-0 · C7H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14001-64-0
- Molecular Formula
- C7H10N2S
- Molecular Mass
- 154.24 g/mol
Identifiers
CAS Registry Number
14001-64-0
SMILES
CSc1nc(C)cc(C)n1
InChI Key
LMTOWNMJYBIWTI-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3
Names and Synonyms
- 4,6-Dimethyl-2-(Methylthio)Pyrimidine Systematic Name
- Pyrimidine, 4,6-dimethyl-2-(methylthio)- Synonym
- 4,6-Dimethyl-2-(methylthio)pyrimidine Synonym
- 2-(Methylthio)-4,6-dimethylpyrimidine Synonym
- 4,6-Dimethyl-2-methylsulfanylpyrimidine Synonym
- 2-Thiomethyl-4,6-dimethylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.24 g/mol | CAS Common Chemistry |
| 154.238 g/mol | RDKit | |
| 156.124 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(=CC1C)C)SC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMTOWNMJYBIWTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 4,6-Dimethyl-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 | 1.81534 | RDKit |
| 1.8153 | RDKit | |
| Molar Refractivity | 43.28700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 154.05646932 g/mol | RDKit |
| Boiling Point | 120-122 °C @ 17 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 = 154.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2S.
