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Molecule
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 Mass
- 154.19 g/mol
Identifiers
CAS Registry Number
1074-68-6
SMILES
CSc1nccc(C=O)n1
InChI Key
QGJXHPACBLAFFJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
Names and Synonyms
- 2-(Methylthio)-4-Pyrimidinecarboxaldehyde Systematic Name
- 4-Pyrimidinecarboxaldehyde, 2-(methylthio)- Synonym
- 2-(Methylthio)-4-pyrimidinecarboxaldehyde Synonym
- 2-Methylthiopyrimidine-4-carboxaldehyde Synonym
- 4-Formyl-2-methylthiopyrimidine Synonym
- 2-Methylsulfanylpyrimidine-4-carboxaldehyde Synonym
- 2-Methylsulfanylpyrimidine-4-carbaldehyde Synonym
- 2-(Methylsulfanyl)pyrimidine-4-carbaldehyde Synonym
- 2-(Methylthio)pyrimidine-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.19 g/mol | CAS Common Chemistry |
| 154.194 g/mol | RDKit | |
| 156.08 g/mol | chempirical lib | |
| 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 |
| 41.46 Ų | chempirical lib | |
| LogP | 1.011 | RDKit |
| Molar Refractivity | 39.20050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 154.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 154.19 g/mol. Edit any field — others recompute live.
