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Diallyl Disulfide
CAS: 2179-57-9 | C6H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2179-57-9
Molecular Formula:
C6H10S2
Molecular Weight:
146.28 g/mol
Names and Synonyms:
Diallyl Disulfide
Disulfide, di-2-propen-1-yl
Allyl disulfide
Disulfide, di-2-propenyl
Di-2-propen-1-yl disulfide
Diallyl disulfide
Diallyl disulphide
4,5-Dithia-1,7-octadiene
Garlicin
Di(2-propenyl) disulfide
Bis(2-propenyl) disulfide
Dipropenyl disulfide
NSC 29228
1,2-Diallyldisulfane
Identifiers:
SMILES:
C=CCSSCC=C
InChI:
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 None | Legacy Database |
| LogP | 2.7398000000000016 | RDKit |
| molecular_mass | 146.28 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diallyl_disulfide None | Legacy Database |
| cas-boiling-point | 79 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | S(SCC=C)CC=C None | Legacy Database |
| cas-density | 1.010 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi-key | InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diallyl disulfide None | Legacy Database |
| wikipedia-name | Diallyl disulfide None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.28 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.02239232 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.310000000000024 | RDKit |
