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Molecule
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 Mass
- 146.28 g/mol
Identifiers
CAS Registry Number
2179-57-9
SMILES
C=CCSSCC=C
InChI Key
PFRGXCVKLLPLIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Names and Synonyms
- Diallyl Disulfide Synonym
- Disulfide, di-2-propen-1-yl Synonym
- Allyl disulfide Synonym
- Disulfide, di-2-propenyl Synonym
- Di-2-propen-1-yl disulfide Synonym
- Diallyl disulfide Synonym
- Diallyl disulphide Synonym
- 4,5-Dithia-1,7-octadiene Synonym
- Garlicin Synonym
- Di(2-propenyl) disulfide Synonym
- Bis(2-propenyl) disulfide Synonym
- Dipropenyl disulfide Synonym
- NSC 29228 Synonym
- 1,2-Diallyldisulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.28 g/mol | CAS Common Chemistry |
| 146.266 g/mol | chempirical lib | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.010 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diallyl_disulfide | CAS Common Chemistry |
| Canonical SMILES | S(SCC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diallyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7398000000000016 | RDKit |
| 2.7398 | RDKit | |
| Molar Refractivity | 45.310000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 146.02239232 g/mol | RDKit |
| Boiling Point | 79 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 146.28 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
