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Molecule
Dibenzyl Disulfide
CAS: 150-60-7 · C14H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 150-60-7
- Molecular Formula
- C14H14S2
- Molecular Mass
- 246.40 g/mol
Identifiers
CAS Registry Number
150-60-7
SMILES
c1ccc(CSSCc2ccccc2)cc1
InChI Key
GVPWHKZIJBODOX-UHFFFAOYSA-N
InChI
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Dibenzyl Disulfide Synonym
- Disulfide, bis(phenylmethyl) Synonym
- Benzyl disulfide Synonym
- Bis(phenylmethyl) disulfide Synonym
- Benzyl bisulfide Synonym
- α-(Benzyldithio)toluene Synonym
- Dibenzyl disulfide Synonym
- Di(phenylmethyl)disulfide Synonym
- 1,4-Diphenyl-2,3-dithiabutane Synonym
- BDS Synonym
- Dibenzyl disulphide Synonym
- Dailube S 700 Synonym
- S 700 Synonym
- NSC 677465 Synonym
- NSC 6841 Synonym
- T 322 Synonym
- 1,2-Dibenzyldisulfane Synonym
- (Benzyldisulfanyl)methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.4 g/mol | RDKit | |
| 246.386 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.085 g/cm3 @ 100.2 °C | CAS Common Chemistry | |
| Canonical SMILES | S(SCC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVPWHKZIJBODOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71.5 °C | CAS Common Chemistry |
| Name | Dibenzyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.768200000000004 | RDKit |
| 4.7682 | RDKit | |
| Molar Refractivity | 75.47400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 246.053692448 g/mol | RDKit |
| Boiling Point | 142-148 °C @ 0.05-0.1 Torr | CAS Common Chemistry |
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 = 246.40 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14S2.
