Allyl methyl disulfite
precursor
Showing entry for Allyl methyl disulfite
Identification
- PhytoHub ID
- PHUB001856
- Name
- Allyl methyl disulfite
- Systematic Name
- Not Available
- Synonyms
- AMDS
- CAS Number
- 2179-58-0
- Average Mass
- 120.23
- Monoisotopic Mass
- 120.006742606
- Chemical Formula
- C4H8S2
- IUPAC Name
- 3-(methyldisulfanyl)prop-1-ene
- InChI Key
- XNZOTQPMYMCTBZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
- SMILES
CSSCC=C
- Structure
Structure for Allyl methyl disulfite
Calculated Properties
- Solubility (ALOGPS)
- 6.62e-01 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 0.0
- Refractivity
- 36.2821
- Polarizability
- 13.142469096636114
- 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
- Not Available
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
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
- ["Dialkyldisulfides", "Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["organic disulfide"]
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkyldisulfide", "Hydrocarbon derivative", "Organic disulfide", "Sulfenyl compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.6);(41.0,99.99);(42.0,3.6);(43.0,0.25);(45.0,8.1);(57.0,6.0);(64.0,1.5);(70.0,0.16);(71.0,4.3);(72.0,2.9);(73.0,8.7);(74.0,0.27);(79.0,5.2);(80.0,5.0);(85.0,2.6);(87.0,0.3);(120.0,71.6);(121.0,4.5);(122.0,6.3) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.6);(41.0,99.99);(42.0,3.6);(43.0,0.25);(45.0,8.1);(57.0,6.0);(64.0,1.5);(70.0,0.16);(71.0,4.3);(72.0,2.9);(73.0,8.7);(74.0,0.27);(79.0,5.2);(80.0,5.0);(85.0,2.6);(87.0,0.3);(120.0,71.6);(121.0,4.5);(122.0,6.3) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.612005776);(26.01510062,1.462612814);(27.02292522,4.438977108);(28.03074982,0.6238407607);(29.03857442,0.6258598953);(39.02292522,2.207815376);(40.03074982,7.584073058);(41.03857442,26.77749513);(42.04199366,0.9193212806);(42.04639902,3.482440351);(43.05422362,1.5914148);(44.97934602,4.55019184);(45.98717062,1.88065947);(46.99499522,12.62696709);(48.00281982,2.365403745);(48.99080742,0.560681207);(49.01064442,1.726034207);(72.00281982,1.30133202);(73.01064442,5.678414195);(74.01846902,1.636753142);(75.02629362,1.110664858);(77.95924062,0.6219711355);(78.96706522,5.662219609);(79.97488982,0.9237863502);(91.97488982,0.7762050385);(92.98271442,1.488149382);(93.99053902,0.6242752368);(103.9748898,0.7658716129);(104.9827144,1.2192768);(118.9983636,0.6607384394);(120.0061882,2.494548275) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.890010792);(27.02292522,4.229739393);(39.02292522,2.003058166);(40.03074982,6.379911162);(41.03857442,24.88265851);(42.04639902,2.983383202);(43.05422362,1.466271083);(44.97934602,4.147678365);(45.98717062,1.732731765);(46.99499522,11.56504949);(48.00281982,2.179347336);(49.01064442,1.558646781);(73.01064442,4.946800686);(74.01846902,1.507803771);(78.96706522,5.216816865);(92.98271442,1.37086084);(120.0061882,2.294032779) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.890010792);(27.02292522,4.229739393);(39.02292522,2.003058166);(40.03074982,6.379911162);(41.03857442,24.88265851);(42.04639902,2.983383202);(43.05422362,1.466271083);(44.97934602,4.147678365);(45.98717062,1.732731765);(46.99499522,11.56504949);(48.00281982,2.179347336);(49.01064442,1.558646781);(73.01064442,4.946800686);(74.01846902,1.507803771);(78.96706522,5.216816865);(92.98271442,1.37086084);(120.0061882,2.294032779) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.4398872396);(27.0234751,4.203564749);(29.03912516,0.019645906);(34.9955461,0.0148530454);(41.03912516,6.857908238);(46.9955461,1.130039929);(49.01119616,2.066001553);(58.9955461,0.0383938979);(64.95196703,0.0095448874);(73.01119616,0.9765090333);(75.02684622,2.911424125);(80.98326716,2.725969997);(94.99891722,1.302696825);(104.9832672,2.692113282);(121.0145673,74.61144729) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0619740048);(27.0234751,1.514630119);(29.03912516,0.0458728147);(34.9955461,0.2022745052);(41.03912516,32.20473185);(46.9955461,7.023764353);(49.01119616,2.302053842);(58.9955461,0.6066478352);(64.95196703,0.1200314901);(73.01119616,17.85068099);(75.02684622,8.075550755);(80.98326716,12.89374388);(94.99891722,0.8527150998);(104.9832672,2.539429442);(121.0145673,13.70589902) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.4897965552);(27.0234751,14.99653835);(29.03912516,0.1788621009);(34.9955461,0.2131739836);(41.03912516,38.44273699);(46.9955461,12.67934189);(49.01119616,6.431014422);(58.9955461,5.971082414);(64.95196703,0.3442149815);(73.01119616,3.610887251);(75.02684622,1.636272461);(80.98326716,4.61163914);(94.99891722,1.450313776);(104.9832672,8.148157002);(121.0145673,0.7959686765) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,1.565204292);(25.00782503,0.1959313256);(27.0234751,0.0118223303);(32.97989603,0.1228657521);(39.0234751,4.334144021);(44.97989603,3.567213218);(46.9955461,1.776261529);(56.97989603,0.0076203236);(68.97989603,0.0374755798);(70.9955461,1.408240995);(73.01119616,4.871245116);(78.9676171,24.97084971);(92.98326716,3.185052351);(102.9676171,2.208872935);(118.9989172,51.73720052) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.3624018019);(25.00782503,0.0716129939);(27.0234751,0.0538569737);(32.97989603,1.354845005);(39.0234751,4.055206163);(44.97989603,33.28648395);(46.9955461,19.95139779);(56.97989603,0.0764874145);(68.97989603,0.3208608062);(70.9955461,8.155569763);(73.01119616,25.52560099);(78.9676171,2.182531358);(92.98326716,0.2721781903);(102.9676171,1.953263505);(118.9989172,2.377703292) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.614830856);(25.00782503,0.5230547478);(27.0234751,0.0853059925);(32.97989603,6.880668766);(39.0234751,14.37448544);(44.97989603,17.31903279);(46.9955461,6.10195456);(56.97989603,1.351512326);(68.97989603,1.070337402);(70.9955461,20.4145657);(73.01119616,14.55428694);(78.9676171,9.884548967);(92.98326716,0.2322645697);(102.9676171,5.843460026);(118.9989172,0.7496909077) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.98044,57.23);(46.99609,77.74);(78.96817,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (44.98044,16.16);(46.99609,100.0);(70.99609,17.36) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (78.96817,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03858,13.91);(73.01065,72.32);(78.96707,100.0);(121.01402,15.26) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,28.24);(41.03858,41.94);(46.995,41.3);(73.01065,100.0);(78.96707,61.94) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,100.0);(41.03858,63.47);(44.97935,52.68);(46.995,62.45);(73.01065,50.3) |
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available