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4,6-Dimethyl-2-(Methylthio)Pyrimidine
CAS: 14001-64-0 | C7H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14001-64-0
Molecular Formula:
C7H10N2S
Molecular Mass:
154.24 g/mol
Names and Synonyms:
4,6-Dimethyl-2-(Methylthio)Pyrimidine
Pyrimidine, 4,6-dimethyl-2-(methylthio)-
4,6-Dimethyl-2-(methylthio)pyrimidine
2-(Methylthio)-4,6-dimethylpyrimidine
4,6-Dimethyl-2-methylsulfanylpyrimidine
2-Thiomethyl-4,6-dimethylpyrimidine
Identifiers:
SMILES:
CSc1nc(C)cc(C)n1
InChI:
InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3
Key Properties
Boiling Point
120-122 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
24 °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 | 154.24 g/mol | CAS Common Chemistry |
| 154.238 g/mol | RDKit | |
| 154.05646932 g/mol | RDKit | |
| Boiling Point | 120-122 °C @ Press: 17 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.81534 | RDKit |
| Molar Refractivity | 43.28700000000002 | RDKit |
