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Molecule
4-(Phenylthio)Benzaldehyde
CAS: 1208-88-4 · C13H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1208-88-4
- Molecular Formula
- C13H10OS
- Molecular Mass
- 214.29 g/mol
Identifiers
CAS Registry Number
1208-88-4
SMILES
O=Cc1ccc(Sc2ccccc2)cc1
InChI Key
VDNBWBPUFMZCEW-UHFFFAOYSA-N
InChI
InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
Names and Synonyms
- 4-(Phenylthio)Benzaldehyde Synonym
- Benzaldehyde, 4-(phenylthio)- Synonym
- Benzaldehyde, p-(phenylthio)- Synonym
- 4-(Phenylthio)benzaldehyde Synonym
- 4-Formyldiphenyl sulfide Synonym
- 4-Phenylsulfanylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.28900000000002 g/mol | RDKit | |
| 214.289 g/mol | RDKit | |
| 216.175 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(SC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=VDNBWBPUFMZCEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 4-(Phenylthio)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.6503000000000014 | RDKit |
| 3.6503 | RDKit | |
| Molar Refractivity | 62.39450000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.04523594 g/mol | RDKit |
| Boiling Point | 136-138 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 214.29 g/mol. Edit any field — others recompute live.
