PhytoHub: Showing entry for Allyl methyl sulfide

Allyl methyl sulfide

Identification

PhytoHub ID

PHUB001855

Name

Allyl methyl sulfide

Systematic Name

Not Available

Synonyms

3-methylthio-1-propene
allylmethylsulfide
AMS
methyl propenyl sulfide

CAS Number

10152-76-8

Average Mass

88.17

Monoisotopic Mass

88.034671432

Chemical Formula

C₄H₈S

IUPAC Name

3-(methylsulfanyl)prop-1-ene

InChI Key

NVLPQIPTCCLBEU-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

SMILES

CSCC=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.16e-01 g/l
LogS (ALOGPS): -1.98
LogP (ALOGPS): 1.46
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 0.0
Refractivity: 28.1036
Polarizability: 10.489744238004473
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

External Links

PubChem: 66282
PeakForestCompound: 000914

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

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: ["Dialkylthioethers", "Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkylthioether", "Hydrocarbon derivative", "Sulfenyl compound", "Thioether"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(14.0,1.15);(15.0,4.66);(26.0,2.77);(27.0,13.33);(35.0,4.93);(37.0,4.27);(38.0,10.12);(39.0,64.48);(40.0,4.91);(41.0,56.98);(42.0,3.91);(44.0,1.65);(45.0,80.64);(46.0,29.36);(47.0,31.02);(48.0,5.74);(49.0,2.53);(53.0,2.84);(54.0,1.69);(55.0,1.69);(57.0,1.25);(58.0,2.17);(59.0,3.67);(60.0,2.54);(61.0,21.25);(69.0,3.91);(71.0,5.88);(72.0,5.32);(73.0,79.92);(74.0,2.99);(75.0,3.26);(85.0,1.62);(87.0,4.03);(88.0,99.99);(89.0,4.53);(90.0,4.75)
GC-MS	EI-B	positive	Not Available	View Spectrum	(14.0,1.15);(15.0,4.66);(26.0,2.77);(27.0,13.33);(35.0,4.93);(37.0,4.27);(38.0,10.12);(39.0,64.48);(40.0,4.91);(41.0,56.98);(42.0,3.91);(44.0,1.65);(45.0,80.64);(46.0,29.36);(47.0,31.02);(48.0,5.74);(49.0,2.53);(53.0,2.84);(54.0,1.69);(55.0,1.69);(57.0,1.25);(58.0,2.17);(59.0,3.67);(60.0,2.54);(61.0,21.25);(69.0,3.91);(71.0,5.88);(72.0,5.32);(73.0,79.92);(74.0,2.99);(75.0,3.26);(85.0,1.62);(87.0,4.03);(88.0,99.99);(89.0,4.53);(90.0,4.75)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.136513291);(27.02292522,5.093408912);(40.03074982,6.042049289);(41.03857442,25.42455332);(42.04639902,2.372225516);(44.97934602,4.306202291);(45.98717062,2.251365758);(46.99499522,13.62692359);(48.00281982,3.022554834);(49.01064442,1.954366415);(61.01064442,3.017861627);(72.00281982,1.826800565);(73.01064442,4.971360114);(88.03411822,5.425501633)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.136513291);(27.02292522,5.093408912);(40.03074982,6.042049289);(41.03857442,25.42455332);(42.04639902,2.372225516);(44.97934602,4.306202291);(45.98717062,2.251365758);(46.99499522,13.62692359);(48.00281982,3.022554834);(49.01064442,1.954366415);(61.01064442,3.017861627);(72.00281982,1.826800565);(73.01064442,4.971360114);(88.03411822,5.425501633)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.136513291);(27.02292522,5.093408912);(40.03074982,6.042049289);(41.03857442,25.42455332);(42.04639902,2.372225516);(44.97934602,4.306202291);(45.98717062,2.251365758);(46.99499522,13.62692359);(48.00281982,3.022554834);(49.01064442,1.954366415);(61.01064442,3.017861627);(72.00281982,1.826800565);(73.01064442,4.971360114);(88.03411822,5.425501633)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.4289915182);(27.0234751,2.601844271);(41.03912516,15.4892233);(43.05477522,4.054009676);(46.9955461,0.695277384);(49.01119616,1.118863772);(63.02684622,2.703129595);(73.01119616,8.732240873);(89.04249629,64.17641961)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.1264486917);(27.0234751,3.626827031);(41.03912516,46.28740797);(43.05477522,4.682343861);(46.9955461,3.023083842);(49.01119616,3.931424223);(63.02684622,2.536555759);(73.01119616,11.01483423);(89.04249629,24.77107439)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.8013158771);(27.0234751,17.14327174);(41.03912516,32.26074575);(43.05477522,4.195688039);(46.9955461,10.9125619);(49.01119616,2.303210846);(63.02684622,3.187327334);(73.01119616,28.30097093);(89.04249629,0.894907576)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0283721326);(39.0234751,7.52074451);(41.03912516,5.753262799);(44.97989603,4.447049);(46.9955461,64.96156174);(61.01119616,0.6284431852);(70.9955461,0.4423606181);(87.02684622,16.21820602)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1619829476);(39.0234751,7.932460771);(41.03912516,5.304023053);(44.97989603,8.597348261);(46.9955461,68.94527398);(61.01119616,0.2710595061);(70.9955461,1.693483342);(87.02684622,7.094368142)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.0183604661);(39.0234751,4.198726503);(41.03912516,1.062171269);(44.97989603,11.12374674);(46.9955461,82.63870462);(61.01119616,0.1866575006);(70.9955461,0.7138604986);(87.02684622,0.0577724006)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(46.99609,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(46.99609,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(46.99609,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03858,30.46);(61.01065,100.0);(89.04195,19.8)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,100.0);(46.995,18.57);(49.01065,25.51);(61.01065,38.23)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,18.36);(46.995,100.0);(61.01065,27.58)

Food Sources

	Name	Group
	Garlic	Vegetables, Onion-family	Publications	Show

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 sulfide	human	human milk, urine	Not Available	Not Available	Not Available	Not Available	C₄H₈S	88.034671432		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Allyl methyl sulfide