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Dibenzyl Sulfoxide
CAS: 621-08-9 | C14H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-08-9
Molecular Formula:
C14H14OS
Molecular Mass:
230.33 g/mol
Names and Synonyms:
Dibenzyl Sulfoxide
Benzene, 1,1′-[sulfinylbis(methylene)]bis-
Benzyl sulfoxide
1,1′-[Sulfinylbis(methylene)]bis[benzene]
Dibenzyl sulfoxide
Tardiol D
Bis(phenylmethyl) sulfoxide
NSC 55
Identifiers:
SMILES:
O=S(Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Melting Point
134 °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 | 230.33 g/mol | CAS Common Chemistry |
| 230.332 g/mol | RDKit | |
| 230.076536068 g/mol | RDKit | |
| Canonical SMILES | O=S(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HTMQZWFSTJVJEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | Dibenzyl sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.1355000000000013 | RDKit |
| Molar Refractivity | 68.43440000000004 | RDKit |
