Diallyl sulfide
precursor
Showing entry for Diallyl sulfide
Identification
- PhytoHub ID
- PHUB000756
- Name
- Diallyl sulfide
- Systematic Name
- Not Available
- Synonyms
- Allyl sulfide
- DAS
- Diallyl monosulphide
- Thioallyl ether
- CAS Number
- Not Available
- Average Mass
- 114.21
- Monoisotopic Mass
- 114.050321496
- Chemical Formula
- C6H10S
- IUPAC Name
- 3-(prop-2-en-1-ylsulfanyl)prop-1-ene
- InChI Key
- UBJVUCKUDDKUJF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
- SMILES
C=CCSCC=C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.64e-01 g/l
- LogS (ALOGPS)
- -2.64
- LogP (ALOGPS)
- 2.12
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 0.0
- Refractivity
- 37.3155
- Polarizability
- 13.616672247027505
- 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
External Links
- ChEBI
- 4489
- PubChem
- 11617
- Chemistry Dashboard
- DTXSID6060470
- KNApSAcK
- C00001244
- PeakForestCompound
- 000581
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
- ["Dialkylthioethers", "Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["organic sulfide"]
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkylthioether", "Hydrocarbon derivative", "Sulfenyl compound", "Thioether"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP009125 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Garlic | 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