Dipropyl disulfide
precursor
Showing entry for Dipropyl disulfide
Identification
- PhytoHub ID
- PHUB000760
- Name
- Dipropyl disulfide
- Systematic Name
- Not Available
- Synonyms
- Propyl disulfide
- CAS Number
- Not Available
- Average Mass
- 150.3
- Monoisotopic Mass
- 150.053692799
- Chemical Formula
- C6H14S2
- IUPAC Name
- 1-(propyldisulfanyl)propane
- InChI Key
- ALVPFGSHPUPROW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
- SMILES
CCCSSCCC
- Structure
Structure for Dipropyl disulfide
Calculated Properties
- Solubility (ALOGPS)
- 1.45e-01 g/l
- LogS (ALOGPS)
- -3.02
- LogP (ALOGPS)
- 3.57
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 0.0
- Refractivity
- 45.6368
- Polarizability
- 18.06968641559391
- 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
- ChEBI
- 45758
- PubChem
- 12377
- Chemistry Dashboard
- DTXSID2022096
- KNApSAcK
- C00001247
- MetaboLights
- MTBLC45758
- FooDB (Compounds)
- FDB008045
- PeakForestCompound
- 000585
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic disulfides
- Super-class
- Organosulfur compounds
- Sub-class
- Dialkyldisulfides
- Direct Parent Name
- Dialkyldisulfides
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- ["organic disulfide"]
- Substituent Names
- ["Aliphatic acyclic compound", "Dialkyldisulfide", "Hydrocarbon derivative", "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 | (15.0,1.02);(26.0,1.11);(27.0,20.1);(29.0,1.43);(39.0,11.24);(41.0,31.64);(42.0,2.54);(43.0,99.99);(44.0,1.77);(45.0,6.99);(46.0,4.14);(47.0,5.36);(58.0,1.3);(59.0,1.31);(64.0,1.99);(66.0,7.02);(73.0,3.96);(74.0,4.07);(75.0,1.53);(79.0,3.05);(108.0,28.44);(109.0,1.34);(110.0,2.12);(150.0,35.69);(151.0,2.59);(152.0,2.98) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.02);(26.0,1.11);(27.0,20.1);(29.0,1.43);(39.0,11.24);(41.0,31.64);(42.0,2.54);(43.0,99.99);(44.0,1.77);(45.0,6.99);(46.0,4.14);(47.0,5.36);(58.0,1.3);(59.0,1.31);(64.0,1.99);(66.0,7.02);(73.0,3.96);(74.0,4.07);(75.0,1.53);(79.0,3.05);(108.0,28.44);(109.0,1.34);(110.0,2.12);(150.0,35.69);(151.0,2.59);(152.0,2.98) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.379944226);(28.03074982,3.677797074);(29.03857442,7.987910647);(30.04639902,0.756330962);(31.05422362,0.7018141525);(41.03857442,1.57193339);(42.04639902,8.13771927);(43.05422362,25.65982257);(44.05766763,0.8886486016);(44.06204822,3.144373984);(44.97934602,0.9077052836);(45.06987282,2.421628146);(46.99499522,1.407139677);(74.01846902,1.638054795);(75.02629362,14.41603498);(76.02898442,0.613041637);(76.03411822,2.060266934);(77.02223457,0.6485985204);(77.04194282,2.095602774);(78.96706522,0.9712902629);(105.990539,0.7403839598);(106.9983636,2.74481732);(108.0061882,1.200409064);(120.0061882,1.394443735);(121.0140128,3.520671637);(122.0218374,1.520760624);(123.029662,0.7426507939);(134.0218374,0.56094257);(135.029662,1.02862612);(149.0453112,1.074732366);(150.0531358,4.385903929) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (28.03074982,3.443630718);(29.03857442,7.479318168);(41.03857442,1.471847957);(42.04639902,7.619588435);(43.05422362,24.02605457);(44.06204822,2.944170823);(45.06987282,2.267442413);(46.99499522,1.317546704);(74.01846902,1.533759393);(75.02629362,13.49816204);(76.03411822,1.929089169);(77.04194282,1.962175166);(106.9983636,2.570054042);(121.0140128,3.2965095);(122.0218374,1.423933375);(150.0531358,4.106652213) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0177343986);(27.0234751,0.0401315006);(29.03912516,4.046839551);(31.05477522,0.5978351186);(34.9955461,0.0460120391);(41.03912516,0.15573513);(43.05477522,6.997233218);(45.07042529,1.675928434);(46.9955461,0.0929345499);(49.01119616,0.0814244732);(58.9955461,0.0029400546);(61.01119616,0.0088151885);(64.95196703,0.0521266804);(73.01119616,0.006979451);(75.02684622,5.897842194);(77.04249629,6.950132597);(80.98326716,0.0281658268);(106.9989172,2.053542304);(109.0145673,2.09789413);(121.0145673,0.6889685292);(123.0302174,1.183890356);(135.0302174,0.158902403);(151.0615175,67.11799187) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0232787276);(27.0234751,0.2717487523);(29.03912516,1.593194795);(31.05477522,0.2017394066);(34.9955461,0.0153473191);(41.03912516,1.606147616);(43.05477522,35.95161386);(45.07042529,1.594153753);(46.9955461,0.0510086134);(49.01119616,0.1123474283);(58.9955461,0.0872502555);(61.01119616,0.023573506);(64.95196703,1.111467513);(73.01119616,0.8819175609);(75.02684622,16.30790699);(77.04249629,4.331769804);(80.98326716,0.8012106566);(106.9989172,7.48117301);(109.0145673,11.07461438);(121.0145673,0.3571045858);(123.0302174,0.7903271515);(135.0302174,0.2249704541);(151.0615175,15.10613386) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.3883108434);(27.0234751,2.599051272);(29.03912516,14.41360494);(31.05477522,2.106262964);(34.9955461,1.474373759);(41.03912516,8.808168098);(43.05477522,36.62280314);(45.07042529,4.780297405);(46.9955461,2.57675081);(49.01119616,1.557942639);(58.9955461,2.225944479);(61.01119616,1.25698077);(64.95196703,0.2740899783);(73.01119616,0.0666131692);(75.02684622,11.51645521);(77.04249629,7.326307306);(80.98326716,0.1180858167);(106.9989172,0.3849063323);(109.0145673,0.2840134528);(121.0145673,0.6246797405);(123.0302174,0.2147346951);(135.0302174,0.1652350104);(151.0615175,0.2143881746) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.2333664814);(29.03912516,0.3311357101);(32.97989603,0.0505004342);(39.0234751,0.0596889882);(41.03912516,5.269428862);(43.05477522,6.254251191);(44.97989603,0.0969520864);(46.9955461,0.0120521755);(56.97989603,0.0039298729);(58.9955461,0.0122756037);(61.01119616,0.0002871633);(64.95196703,0.185621213);(70.9955461,0.0668704314);(73.01119616,1.309666063);(75.02684622,1.186265612);(78.9676171,0.299618302);(88.95196703,0.0109721549);(90.9676171,0.2370780794);(104.9832672,3.257970537);(106.9989172,22.77703159);(118.9989172,0.5466728307);(121.0145673,3.091024936);(133.0145673,0.1569647511);(149.0458674,54.55037493) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (27.0234751,0.1410205669);(29.03912516,0.105764011);(32.97989603,1.795827652);(39.0234751,2.669777984);(41.03912516,6.460400405);(43.05477522,5.083259961);(44.97989603,1.650187484);(46.9955461,2.261978755);(56.97989603,0.050610392);(58.9955461,0.8001235972);(61.01119616,0.0130550935);(64.95196703,0.2484289247);(70.9955461,0.1733537121);(73.01119616,21.29140145);(75.02684622,37.19069714);(78.9676171,0.3984248477);(88.95196703,0.0021177525);(90.9676171,0.1299920306);(104.9832672,1.318582906);(106.9989172,6.480104193);(118.9989172,0.0988853035);(121.0145673,0.779897933);(133.0145673,0.0598656239);(149.0458674,10.79624227) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (27.0234751,1.129165548);(29.03912516,0.3681643835);(32.97989603,4.539748439);(39.0234751,3.181325874);(41.03912516,18.06040322);(43.05477522,21.16097124);(44.97989603,0.6145127455);(46.9955461,0.976157492);(56.97989603,0.9187981905);(58.9955461,0.8197688832);(61.01119616,0.3195469315);(64.95196703,5.18839211);(70.9955461,0.6060921301);(73.01119616,10.4712346);(75.02684622,4.587004172);(78.9676171,1.366389277);(88.95196703,0.4229841485);(90.9676171,2.936632493);(104.9832672,4.458773106);(106.9989172,12.74772193);(118.9989172,0.6113307949);(121.0145673,0.5708577536);(133.0145673,0.8932187024);(149.0458674,3.050805837) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (73.01174,62.94);(75.02739,41.52);(106.99947,10.99);(149.04642,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (32.98044,26.2);(73.01174,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044,28.71);(64.95252,100.0);(73.01174,64.99);(75.02739,31.32) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,28.0);(73.01065,17.88);(75.0263,84.52);(106.99837,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,34.57);(64.95142,9.3);(73.01065,9.29);(75.0263,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,78.33);(43.05423,93.81);(46.995,26.88);(75.0263,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show |
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