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1-[4-(Methylthio)Phenyl]Ethanone
CAS: 1778-09-2 | C9H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1778-09-2
Molecular Formula:
C9H10OS
Molecular Mass:
166.25 g/mol
Names and Synonyms:
1-[4-(Methylthio)Phenyl]Ethanone
Ethanone, 1-[4-(methylthio)phenyl]-
Acetophenone, 4′-(methylthio)-
1-[4-(Methylthio)phenyl]ethanone
p-(Methylmercapto)acetophenone
4′-(Methylmercapto)acetophenone
p-(Methylthio)acetophenone
4′-(Methylthio)acetophenone
p-Acetylphenyl methyl sulfide
4-Acetylthioanisole
Methyl p-acetylphenyl sulfide
p-Acetylthioanisole
Methyl 4-(methylthio)phenyl ketone
4-Acetylphenyl methyl sulfide
NSC 403927
1-(4-Methylsulfanylphenyl)ethanone
4-(Methylsulfenyl)acetophenone
1-Acetyl-4-(methylthio)benzene
1-[4-(Methylsulfanyl)phenyl]ethan-1-one
1-(4-(Methylthio)phenyl)ethan-1-one
Identifiers:
SMILES:
CSc1ccc(C(C)=O)cc1
InChI:
InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Key Properties
Boiling Point
170 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
79-80 °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 | 166.25 g/mol | CAS Common Chemistry |
| 166.24499999999998 g/mol | RDKit | |
| 166.04523594 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(SC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JECUZQLBQKNEMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 1-[4-(Methylthio)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6111000000000004 | RDKit |
| Molar Refractivity | 48.22750000000003 | RDKit |
