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4-(Methylthio)Benzaldehyde
CAS: 3446-89-7 | C8H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3446-89-7
Molecular Formula:
C8H8OS
Molecular Weight:
152.218 g/mol
Names and Synonyms:
4-(Methylthio)Benzaldehyde
Benzaldehyde, 4-(methylthio)-
Benzaldehyde, p-(methylthio)-
4-(Methylthio)benzaldehyde
p-(Methylthio)benzaldehyde
4-(Methylmercapto)benzaldehyde
Methyl 4-formylphenyl thioether
4-Methylsulfanylbenzaldehyde
4-Methanethiobenzaldehyde
4-Methanesulfanylbenzaldehyde
4-Formylthioanisole
Identifiers:
SMILES:
CSc1ccc(C=O)cc1
InChI:
InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,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 | 152.218 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.029585876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 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 | 17.07 Ų | RDKit |
| Physical Properties | LogP | 2.221 | RDKit |
| molecular_mass | 152.22 g/mol | Legacy Database | |
| cas-boiling-point | 273 °C | Legacy Database | |
| cas-canonical-smile | O=CC1=CC=C(SC)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QRVYABWJVXXOTN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-(Methylthio)benzaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 43.61050000000002 | RDKit |
