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

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 IDSourceDescriptionView
JP009125MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow

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

Back