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Methyl Phenyl Sulfoxide
CAS: 1193-82-4 | C7H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-82-4
Molecular Formula:
C7H8OS
Molecular Mass:
140.21 g/mol
Names and Synonyms:
Methyl Phenyl Sulfoxide
Benzene, (methylsulfinyl)-
Sulfoxide, methyl phenyl
(Methylsulfinyl)benzene
Methyl phenyl sulfoxide
Phenyl methyl sulfoxide
Thioanisole S-oxide
Thioanisol sulfoxide
(±)-Methyl phenyl sulfoxide
(±)-(Methylsulfinyl)benzene
(RS)-Methyl phenyl sulfoxide
(±)-Phenyl methyl sulfoxide
NSC 203014
Identifiers:
SMILES:
CS(=O)c1ccccc1
InChI:
InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
263.5 °C
CAS Common Chemistry
Melting Point
32 °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 | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.029585876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_phenyl_sulfoxide | CAS Common Chemistry |
| Boiling Point | 263.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXTGICXCHWMCPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Methyl phenyl sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.4240000000000002 | RDKit |
| Molar Refractivity | 38.77440000000002 | RDKit |
