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1-[4-(Phenylthio)Phenyl]Ethanone
CAS: 10169-55-8 | C14H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10169-55-8
Molecular Formula:
C14H12OS
Molecular Mass:
228.32 g/mol
Names and Synonyms:
1-[4-(Phenylthio)Phenyl]Ethanone
Ethanone, 1-[4-(phenylthio)phenyl]-
Acetophenone, 4′-(phenylthio)-
1-[4-(Phenylthio)phenyl]ethanone
4-Acetyldiphenyl sulfide
4′-(Phenylthio)acetophenone
p-(Phenylthio)acetophenone
p-Acetylphenyl phenyl sulfide
4-(Phenylthio)acetophenone
NSC 158592
1-[4-(Phenylthio)phenyl]ethan-1-one
4′-(Phenylsulfanyl)acetophenone
4-Acetylphenyl phenyl sulfide
1-(4-Phenylsulfanylphenyl)ethanone
1-[4-(Phenylsulfanyl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Sc2ccccc2)cc1
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
Key Properties
Boiling Point
180 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
67-68 °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 | 228.32 g/mol | CAS Common Chemistry |
| 228.316 g/mol | RDKit | |
| 228.060886004 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.01150000000004 | RDKit |
