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Molecule
Dibenzyl Sulfide
CAS: 538-74-9 · C14H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-74-9
- Molecular Formula
- C14H14S
- Molecular Mass
- 214.33 g/mol
Identifiers
CAS Registry Number
538-74-9
SMILES
c1ccc(CSCc2ccccc2)cc1
InChI Key
LUFPJJNWMYZRQE-UHFFFAOYSA-N
InChI
InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Dibenzyl Sulfide Synonym
- Benzene, 1,1′-[thiobis(methylene)]bis- Synonym
- Benzyl sulfide Synonym
- 1,1′-[Thiobis(methylene)]bis[benzene] Synonym
- Dibenzyl monosulfide Synonym
- Dibenzyl sulfide Synonym
- Benzyl thioether Synonym
- Benzyl monosulfide Synonym
- Dibenzyl thioether Synonym
- ((Benzylthio)methyl)benzene Synonym
- NSC 212544 Synonym
- NSC 6648 Synonym
- Benzyl phenylmethyl sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.33 g/mol | CAS Common Chemistry |
| 214.33300000000006 g/mol | RDKit | |
| 214.333 g/mol | RDKit | |
| 214.326 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0583 g/cm3 @ 50 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzyl_sulfide | CAS Common Chemistry |
| Canonical SMILES | S(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LUFPJJNWMYZRQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | Dibenzyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.120000000000003 | RDKit |
| 4.12 | RDKit | |
| Molar Refractivity | 67.88300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.081621448 g/mol | RDKit |
| Boiling Point | 111-115 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 214.33 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
