precursor

Showing entry for Methyl allyl thiosulfinate

Identification

PhytoHub ID
PHUB000771
Name
Methyl allyl thiosulfinate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.23
Monoisotopic Mass
136.001657226
Chemical Formula
C4H8OS2
IUPAC Name
3-(methanesulfinylsulfanyl)prop-1-ene
InChI Key
BBZQGJLFMJHRSD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3
SMILES
CS(=O)SCC=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.40e+01 g/l
LogS (ALOGPS)
-0.75
LogP (ALOGPS)
0.50
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
17.07
Refractivity
35.852900000000005
Polarizability
13.638997816620037
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.598599105501019
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
Thiosulfinates
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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