PhytoHub: Showing entry for Allyl methyl sulfoxide

Allyl methyl sulfoxide

Identification

PhytoHub ID

PHUB001859

Name

Allyl methyl sulfoxide

Systematic Name

Not Available

Synonyms

AMSO

CAS Number

Not Available

Average Mass

104.17

Monoisotopic Mass

104.029586052

Chemical Formula

C₄H₈OS

IUPAC Name

3-methanesulfinylprop-1-ene

InChI Key

JWWFEYMQBBFIRT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3

SMILES

CS(=O)CC=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.01e+01 g/l
LogS (ALOGPS): -0.54
LogP (ALOGPS): -0.02
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 17.07
Refractivity: 29.860300000000002
Polarizability: 10.905844827837473
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -8.042369242439426
pKa (strongest acidic): 18.485054196992973
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Not Available
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: Miscellaneous phytochemical metabolites
Metabolite Class: Miscellaneous phytochemical metabolites
Metabolite Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Garlic sulphur-containing compounds	Miscellaneous phytochemicals	Not Available	Not Available	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Garlic sulphur-containing compounds		Allyl methyl sulfoxide	human	urine	Not Available	Not Available	Not Available	Not Available	C₄H₈OS	104.029586052		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Allyl methyl sulfoxide