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2-(Methylthio)-4-Pyrimidinecarboxaldehyde
CAS: 1074-68-6 | C6H6N2OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1074-68-6
Molecular Formula:
C6H6N2OS
Molecular Mass:
154.19 g/mol
Names and Synonyms:
2-(Methylthio)-4-Pyrimidinecarboxaldehyde
4-Pyrimidinecarboxaldehyde, 2-(methylthio)-
2-(Methylthio)-4-pyrimidinecarboxaldehyde
2-Methylthiopyrimidine-4-carboxaldehyde
4-Formyl-2-methylthiopyrimidine
2-Methylsulfanylpyrimidine-4-carboxaldehyde
2-Methylsulfanylpyrimidine-4-carbaldehyde
2-(Methylsulfanyl)pyrimidine-4-carbaldehyde
2-(Methylthio)pyrimidine-4-carbaldehyde
Identifiers:
SMILES:
CSc1nccc(C=O)n1
InChI:
InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
Key Properties
Boiling Point
110-112 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
68 °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 | 154.19 g/mol | CAS Common Chemistry |
| 154.194 g/mol | RDKit | |
| 154.020083812 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=NC(=NC=C1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGJXHPACBLAFFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)-4-pyrimidinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 1.011 | RDKit |
| Molar Refractivity | 39.20050000000001 | RDKit |
