Methyl allyl disulfide
precursor
Showing entry for Methyl allyl disulfide
Identification
- PhytoHub ID
- PHUB000761
- Name
- Methyl allyl disulfide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 120.23
- Monoisotopic Mass
- 120.006742606
- Chemical Formula
- C4H8S2
- IUPAC Name
- 3-(methyldisulfanyl)prop-1-ene
- InChI Key
- XNZOTQPMYMCTBZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
- SMILES
CSSCC=C
- Structure
Structure for Methyl allyl disulfide
Calculated Properties
- Solubility (ALOGPS)
- 6.62e-01 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 0.0
- Refractivity
- 36.2821
- Polarizability
- 13.142469096636114
- 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 Phytohub
Food Sources
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