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Molecule
4′-(Methylthio)[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 221018-02-6 · C14H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 221018-02-6
- Molecular Formula
- C14H12OS
- Molecular Mass
- 228.32 g/mol
Identifiers
CAS Registry Number
221018-02-6
SMILES
CSc1ccc(-c2ccc(C=O)cc2)cc1
InChI Key
AIQQOUGEPPIVBV-UHFFFAOYSA-N
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
Names and Synonyms
- 4′-(Methylthio)[1,1′-Biphenyl]-4-Carboxaldehyde Systematic Name
- [1,1′-Biphenyl]-4-carboxaldehyde, 4′-(methylthio)- Synonym
- 4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde Synonym
- 4-(4-Methyl-2-thienyl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.316 g/mol | RDKit | |
| 230.202 g/mol | chempirical lib | |
| 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 |
| 3.888 | RDKit | |
| Molar Refractivity | 69.04650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 228.060886004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 228.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12OS.
