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4-Methyl-2-(Methylthio)Pyrimidine
CAS: 14001-63-9 | C6H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14001-63-9
Molecular Formula:
C6H8N2S
Molecular Weight:
140.21099999999998 g/mol
Names and Synonyms:
4-Methyl-2-(Methylthio)Pyrimidine
4-Methyl-2-methylsulfanylpyrimidine
2-Methylthio-4-methylpyrimidine
4-Methyl-2-(methylthio)pyrimidine
Pyrimidine, 4-methyl-2-(methylthio)-
Identifiers:
SMILES:
CSc1nccc(C)n1
InChI:
InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.21 g/mol | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=NC1SC)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UCERVHYBSTYCQS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Methyl-2-(methylthio)pyrimidine None | Legacy Database |
| LogP | 1.50692 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.21099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.040819256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.55000000000001 | RDKit |
