Back to Search
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 Mass:
152.22 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
Key Properties
Boiling Point
273 °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 | 152.22 g/mol | CAS Common Chemistry |
| 152.218 g/mol | RDKit | |
| 152.029585876 g/mol | RDKit | |
| 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 | RDKit |
