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4′-(Methylthio)[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 221018-02-6 | C14H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
221018-02-6
Molecular Formula:
C14H12OS
Molecular Mass:
228.32 g/mol
Names and Synonyms:
4′-(Methylthio)[1,1′-Biphenyl]-4-Carboxaldehyde
[1,1′-Biphenyl]-4-carboxaldehyde, 4′-(methylthio)-
4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde
4-(4-Methyl-2-thienyl)benzaldehyde
Identifiers:
SMILES:
CSc1ccc(-c2ccc(C=O)cc2)cc1
InChI:
InChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.316 g/mol | RDKit | |
| 228.060886004 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)C=2C=CC(SC)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIQQOUGEPPIVBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8880000000000026 | RDKit |
| Molar Refractivity | 69.04650000000002 | RDKit |
