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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
Names and Synonyms:
Dibenzyl Disulfide
Disulfide, bis(phenylmethyl)
Benzyl disulfide
Bis(phenylmethyl) disulfide
Benzyl bisulfide
α-(Benzyldithio)toluene
Dibenzyl disulfide
Di(phenylmethyl)disulfide
1,4-Diphenyl-2,3-dithiabutane
BDS
Dibenzyl disulphide
Dailube S 700
S 700
NSC 677465
NSC 6841
T 322
1,2-Dibenzyldisulfane
(Benzyldisulfanyl)methylbenzene
Identifiers:
SMILES:
c1ccc(CSSCc2ccccc2)cc1
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
Key Properties
Boiling Point
142-148 °C @ Press: 0.05-0.1 Torr
CAS Common Chemistry
Melting Point
71.5 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.053692448 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.085 g/cm3 @ Temp: 100.2 °C | CAS Common Chemistry | |
| Boiling Point | 142-148 °C @ Press: 0.05-0.1 Torr | 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 |
| Molar Refractivity | 75.47400000000005 | RDKit |
