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Molecule
Dibenzyl Sulfoxide
CAS: 621-08-9 · C14H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-08-9
- Molecular Formula
- C14H14OS
- Molecular Mass
- 230.33 g/mol
Identifiers
CAS Registry Number
621-08-9
SMILES
O=S(Cc1ccccc1)Cc1ccccc1
InChI Key
HTMQZWFSTJVJEQ-UHFFFAOYSA-N
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
Names and Synonyms
- Dibenzyl Sulfoxide Synonym
- Benzene, 1,1′-[sulfinylbis(methylene)]bis- Synonym
- Benzyl sulfoxide Synonym
- 1,1′-[Sulfinylbis(methylene)]bis[benzene] Synonym
- Dibenzyl sulfoxide Synonym
- Tardiol D Synonym
- Bis(phenylmethyl) sulfoxide Synonym
- NSC 55 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.33 g/mol | CAS Common Chemistry |
| 230.332 g/mol | RDKit | |
| 230.325 g/mol | chempirical lib | |
| 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 |
| 3.1355 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 68.43440000000004 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 230.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14OS.
