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2-(Methylthio)-4-Pyrimidinecarboxaldehyde
CAS: 1074-68-6 | C6H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-68-6
Molecular Formula:
C6H6N2OS
Molecular Weight:
154.194 g/mol
Names and Synonyms:
2-(Methylthio)-4-Pyrimidinecarboxaldehyde
2-(Methylthio)pyrimidine-4-carbaldehyde
2-(Methylsulfanyl)pyrimidine-4-carbaldehyde
2-Methylsulfanylpyrimidine-4-carbaldehyde
2-Methylsulfanylpyrimidine-4-carboxaldehyde
4-Formyl-2-methylthiopyrimidine
2-Methylthiopyrimidine-4-carboxaldehyde
2-(Methylthio)-4-pyrimidinecarboxaldehyde
4-Pyrimidinecarboxaldehyde, 2-(methylthio)-
Identifiers:
SMILES:
CSc1nccc(C=O)n1
InChI:
InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.194 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.020083812 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 42.85 Ų | RDKit |
| Physical Properties | LogP | 1.011 | RDKit |
| molecular_mass | 154.19 g/mol | Legacy Database | |
| cas-boiling-point | 110-112 °C @ Press: 1 x 10-3 Torr | Legacy Database | |
| cas-canonical-smile | O=CC1=NC(=NC=C1)SC | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QGJXHPACBLAFFJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 68 °C | Legacy Database | |
| cas-name | 2-(Methylthio)-4-pyrimidinecarboxaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 39.20050000000001 | RDKit |
