Allyl methyl sulfone
precursor
Showing entry for Allyl methyl sulfone
Identification
- PhytoHub ID
- PHUB001860
- Name
- Allyl methyl sulfone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 120.17
- Monoisotopic Mass
- 120.024500672
- Chemical Formula
- C4H8O2S
- IUPAC Name
- 3-methanesulfonylprop-1-ene
- InChI Key
- WOPDMJYIAAXDMN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
- SMILES
CS(=O)(=O)CC=C
- Structure
Structure for Allyl methyl sulfone
Calculated Properties
- Solubility (ALOGPS)
- 1.01e+01 g/l
- LogS (ALOGPS)
- -1.08
- LogP (ALOGPS)
- 0.00
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 34.14
- Refractivity
- 29.612700000000004
- Polarizability
- 11.659153753206041
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 16.863249357042818
- 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 |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Sulfonyls
- Super-class
- Organosulfur compounds
- Sub-class
- Sulfones
- Direct Parent Name
- Sulfones
- Alternative Parent Names
- ["Allyl sulfur compounds", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Sulfone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.249754876);(27.02292522,3.009212959);(39.02292522,12.22513552);(40.03074982,7.013455335);(41.03857442,40.23460481);(42.04639902,1.95032851);(43.05422362,1.721990132);(76.96917422,1.805321918);(78.98482342,6.528500104);(79.99264802,2.997173141);(81.00047262,1.759083398) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,2.249754876);(27.02292522,3.009212959);(39.02292522,12.22513552);(40.03074982,7.013455335);(41.03857442,40.23460481);(42.04639902,1.95032851);(43.05422362,1.721990132);(76.96917422,1.805321918);(78.98482342,6.528500104);(79.99264802,2.997173141);(81.00047262,1.759083398) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.02292652,1.348312763);(41.03857658,1.631567958);(95.01612688,1.124585488);(103.0212123,2.650360826);(105.0004768,15.66038085);(121.0317769,74.23625682) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.02292652,3.60705916);(39.02292652,8.597559878);(41.03857658,45.23535887);(43.05422664,3.60359269);(105.0004768,4.714403166);(121.0317769,21.04197569) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,4.1155772);(25.00727645,6.483182392);(27.02292652,9.318661455);(39.02292652,6.187586484);(41.03857658,29.80075976);(43.05422664,6.051046117);(86.98991214,5.200279094);(105.0004768,14.31904322) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (60.97535923,0.4036187639);(76.97027385,2.291790516);(78.98592392,41.93886392);(93.00157398,2.977175391);(102.9859239,0.5027604721);(119.017224,50.38078899) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.245684232);(25.00837361,0.8754436575);(60.97535923,4.637171643);(76.97027385,4.245710987);(78.98592392,80.23342763);(119.017224,6.109748228) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00328823,1.439427151);(39.02402368,4.541878246);(41.03967374,3.194354745);(60.97535923,17.98929689);(76.97027385,7.029078297);(78.98592392,63.44085915) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (78.98592,100.0);(119.01722,29.53) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (78.98592,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (78.98592,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,14.03);(62.98991,23.13);(78.98483,19.67);(81.00048,44.4);(121.03178,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,72.6);(62.98991,100.0);(78.98483,33.61);(103.02121,20.48);(121.03178,24.54) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (60.97426,100.0);(62.98991,78.89);(64.96918,49.94);(78.98483,38.63) |
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 sulfone | human | urine | Not Available | Not Available | Not Available | Not Available | C4H8O2S | 120.024500672 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|