precursor

Showing entry for Dipropyl disulfide

Identification

PhytoHub ID
PHUB000760
Name
Dipropyl disulfide
Systematic Name
Not Available
Synonyms
  • Propyl disulfide
CAS Number
Not Available
Average Mass
150.3
Monoisotopic Mass
150.053692799
Chemical Formula
C6H14S2
IUPAC Name
1-(propyldisulfanyl)propane
InChI Key
ALVPFGSHPUPROW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
SMILES
CCCSSCCC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.45e-01 g/l
LogS (ALOGPS)
-3.02
LogP (ALOGPS)
3.57
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
0.0
Refractivity
45.6368
Polarizability
18.06968641559391
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
Organic disulfides
Super-class
Organosulfur compounds
Sub-class
Dialkyldisulfides
Direct Parent Name
Dialkyldisulfides
Alternative Parent Names
["Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations
["organic disulfide"]
Substituent Names
["Aliphatic acyclic compound", "Dialkyldisulfide", "Hydrocarbon derivative", "Sulfenyl compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP009137MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GarlicVegetables, Onion-family PublicationsShow
OnionVegetables, 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