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Molecule
4-(Methylthio)Benzaldehyde
CAS: 3446-89-7 · C8H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3446-89-7
- Molecular Formula
- C8H8OS
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
3446-89-7
SMILES
CSc1ccc(C=O)cc1
InChI Key
QRVYABWJVXXOTN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Names and Synonyms
- 4-(Methylthio)Benzaldehyde Synonym
- Benzaldehyde, 4-(methylthio)- Synonym
- Benzaldehyde, p-(methylthio)- Synonym
- 4-(Methylthio)benzaldehyde Synonym
- p-(Methylthio)benzaldehyde Synonym
- 4-(Methylmercapto)benzaldehyde Synonym
- Methyl 4-formylphenyl thioether Synonym
- 4-Methylsulfanylbenzaldehyde Synonym
- 4-Methanethiobenzaldehyde Synonym
- 4-Methanesulfanylbenzaldehyde Synonym
- 4-Formylthioanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.218 g/mol | RDKit | |
| 154.104 g/mol | chempirical lib | |
| Boiling Point | 273 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRVYABWJVXXOTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylthio)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.221 | RDKit |
| Molar Refractivity | 43.61050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 152.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8OS.
