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Molecule
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
Identifiers
CAS Registry Number
1778-09-2
SMILES
CSc1ccc(C(C)=O)cc1
InChI Key
JECUZQLBQKNEMW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Names and Synonyms
- 1-[4-(Methylthio)Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(methylthio)phenyl]- Synonym
- Acetophenone, 4′-(methylthio)- Synonym
- 1-[4-(Methylthio)phenyl]ethanone Synonym
- p-(Methylmercapto)acetophenone Synonym
- 4′-(Methylmercapto)acetophenone Synonym
- p-(Methylthio)acetophenone Synonym
- 4′-(Methylthio)acetophenone Synonym
- p-Acetylphenyl methyl sulfide Synonym
- 4-Acetylthioanisole Synonym
- Methyl p-acetylphenyl sulfide Synonym
- p-Acetylthioanisole Synonym
- Methyl 4-(methylthio)phenyl ketone Synonym
- 4-Acetylphenyl methyl sulfide Synonym
- NSC 403927 Synonym
- 1-(4-Methylsulfanylphenyl)ethanone Synonym
- 4-(Methylsulfenyl)acetophenone Synonym
- 1-Acetyl-4-(methylthio)benzene Synonym
- 1-[4-(Methylsulfanyl)phenyl]ethan-1-one Synonym
- 1-(4-(Methylthio)phenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.25 g/mol | CAS Common Chemistry |
| 166.24499999999998 g/mol | RDKit | |
| 166.245 g/mol | RDKit | |
| 168.131 g/mol | chempirical lib | |
| 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 |
| 2.6111 | RDKit | |
| Molar Refractivity | 48.22750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 166.04523594 g/mol | RDKit |
| Boiling Point | 170 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
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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.
External Resources
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MW = 166.25 g/mol. Edit any field — others recompute live.
