Back to Search
Molecule
1,1′-Sulfinylbis[4-Methylbenzene]
CAS: 1774-35-2 · C14H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1774-35-2
- Molecular Formula
- C14H14OS
- Molecular Mass
- 230.33 g/mol
Identifiers
CAS Registry Number
1774-35-2
SMILES
Cc1ccc(S(=O)c2ccc(C)cc2)cc1
InChI Key
MJWNJEJCQHNDNM-UHFFFAOYSA-N
InChI
InChI=1S/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3
Names and Synonyms
- 1,1′-Sulfinylbis[4-Methylbenzene] Synonym
- Benzene, 1,1′-sulfinylbis[4-methyl- Synonym
- p-Tolyl sulfoxide Synonym
- 1,1′-Sulfinylbis[4-methylbenzene] Synonym
- 4,4′-Ditolyl sulfoxide Synonym
- Di-p-tolyl sulfoxide Synonym
- Bis(4-methylphenyl) sulfoxide Synonym
- 4,4′-Dimethyldiphenyl sulfoxide Synonym
- Di-4-tolyl sulfoxide Synonym
- Bis(p-methylphenyl) sulfoxide Synonym
- NSC 73128 Synonym
- 4,4′-Sulfinylbis(methylbenzene) Synonym
- 1-Methyl-4-(4-methylphenyl)sulfinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.33 g/mol | CAS Common Chemistry |
| 230.33200000000002 g/mol | RDKit | |
| 230.332 g/mol | RDKit | |
| 230.325 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJWNJEJCQHNDNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfinylbis[4-methylbenzene] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4701400000000024 | RDKit |
| 3.4701 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 67.03240000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 230.076536068 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
Convert
Quick conversion
MW = 230.33 g/mol. Edit any field — others recompute live.
