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Molecule
Methyl Phenyl Sulfoxide
CAS: 1193-82-4 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1193-82-4
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
1193-82-4
SMILES
CS(=O)c1ccccc1
InChI Key
JXTGICXCHWMCPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Methyl Phenyl Sulfoxide Synonym
- Benzene, (methylsulfinyl)- Synonym
- Sulfoxide, methyl phenyl Synonym
- (Methylsulfinyl)benzene Synonym
- Methyl phenyl sulfoxide Synonym
- Phenyl methyl sulfoxide Synonym
- Thioanisole S-oxide Synonym
- Thioanisol sulfoxide Synonym
- (±)-Methyl phenyl sulfoxide Synonym
- (±)-(Methylsulfinyl)benzene Synonym
- (RS)-Methyl phenyl sulfoxide Synonym
- (±)-Phenyl methyl sulfoxide Synonym
- NSC 203014 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.2 g/mol | chempirical lib | |
| 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 |
| 1.424 | RDKit | |
| Molar Refractivity | 38.77440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
