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Molecule
1-[4-(Phenylthio)Phenyl]Ethanone
CAS: 10169-55-8 · C14H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10169-55-8
- Molecular Formula
- C14H12OS
- Molecular Mass
- 228.32 g/mol
Identifiers
CAS Registry Number
10169-55-8
SMILES
CC(=O)c1ccc(Sc2ccccc2)cc1
InChI Key
XUDYHODVSUXRPW-UHFFFAOYSA-N
InChI
InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
Names and Synonyms
- 1-[4-(Phenylthio)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[4-(phenylthio)phenyl]- Synonym
- Acetophenone, 4′-(phenylthio)- Synonym
- 1-[4-(Phenylthio)phenyl]ethanone Synonym
- 4-Acetyldiphenyl sulfide Synonym
- 4′-(Phenylthio)acetophenone Synonym
- p-(Phenylthio)acetophenone Synonym
- p-Acetylphenyl phenyl sulfide Synonym
- 4-(Phenylthio)acetophenone Synonym
- NSC 158592 Synonym
- 1-[4-(Phenylthio)phenyl]ethan-1-one Synonym
- 4′-(Phenylsulfanyl)acetophenone Synonym
- 4-Acetylphenyl phenyl sulfide Synonym
- 1-(4-Phenylsulfanylphenyl)ethanone Synonym
- 1-[4-(Phenylsulfanyl)phenyl]ethan-1-one 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=C(C1=CC=C(SC=2C=CC=CC2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUDYHODVSUXRPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 1-[4-(Phenylthio)phenyl]ethanone | 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 | 4.040400000000003 | RDKit |
| 4.0404 | RDKit | |
| Molar Refractivity | 67.01150000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 228.060886004 g/mol | RDKit |
| Boiling Point | 180 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 228.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12OS.
