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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-338033b829d5247885cd2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-338033b829d5247885cd2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-d6953da6d396c7f0ef412017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-63bc45c91dfe815e889d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-9400000000-4928ea94d9faebe2629f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-3d79328158d4297b53242016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-aa1450d67676f52cdbcf2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9200000000-d494e8f771a82f0ba8962016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-2f784615879a49bbf1a82016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-8900000000-e05b6a52479a4b8ef0fb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-02aa4feb614e5c0f04aa2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-9000000000-401d3dafed03802faefe2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9600000000-b984ea77829f0a61120b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-6103c0da13e3a6d3e1f32021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-a85de1beef4f9f6f655c2021-09-23View Spectrum

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

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