Diallyl disulfide
precursor
Showing entry for Diallyl disulfide
Identification
- PhytoHub ID
- PHUB000755
- Name
- Diallyl disulfide
- Systematic Name
- Not Available
- Synonyms
- 2-propenyl disulphide
- 3-(allyldisulfanyl)-1-propene
- 3,3'-disulfanediylbis(prop-1-ene)
- 3,3'-dithiobis(prop-1-ene)
- 4,5-dithia-1,7-octadiene
- Allyl disulfide
- DADS
- Diallyl disulphide
- CAS Number
- 2179-57-9
- Average Mass
- 146.27
- Monoisotopic Mass
- 146.02239267
- Chemical Formula
- C6H10S2
- IUPAC Name
- 3-(prop-2-en-1-yldisulfanyl)prop-1-ene
- InChI Key
- PFRGXCVKLLPLIP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
- SMILES
C=CCSSCC=C
- Structure
Structure for Diallyl disulfide
Calculated Properties
- Solubility (ALOGPS)
- 1.05e-01 g/l
- LogS (ALOGPS)
- -3.14
- LogP (ALOGPS)
- 2.74
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 0.0
- Refractivity
- 45.417
- Polarizability
- 16.396070092553337
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Allyl sulfur compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Not Available
- Direct Parent Name
- Allyl sulfur compounds
- Alternative Parent Names
- ["Dialkyldisulfides", "Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["organic disulfide"]
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkyldisulfide", "Hydrocarbon derivative", "Organic disulfide", "Sulfenyl compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP009136 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available