Dipropyl trisulfide
precursor
Showing entry for Dipropyl trisulfide
Identification
- PhytoHub ID
- PHUB000766
- Name
- Dipropyl trisulfide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.36
- Monoisotopic Mass
- 182.025763973
- Chemical Formula
- C6H14S3
- IUPAC Name
- dipropyltrisulfane
- InChI Key
- GAZXPZNJTZIGBO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
- SMILES
CCCSSSCCC
- Structure
Structure for Dipropyl trisulfide
Calculated Properties
- Solubility (ALOGPS)
- 1.55e-01 g/l
- LogS (ALOGPS)
- -3.07
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 0.0
- Refractivity
- 51.3926
- Polarizability
- 20.584333775289743
- 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
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 22383
- Chemistry Dashboard
- DTXSID5047401
- FooDB (Compounds)
- FDB010801
- PeakForestCompound
- 000591
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic trisulfides
- Super-class
- Organosulfur compounds
- Sub-class
- Not Available
- Direct Parent Name
- Organic trisulfides
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organic trisulfide", "Sulfenyl compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.148144917);(28.03074982,3.590273379);(29.03857442,7.672868275);(30.04639902,0.7383319047);(41.03857442,1.548960244);(42.04639902,7.936511706);(43.05422362,23.01491294);(44.05766763,0.7970503359);(44.06204822,3.063063843);(44.97934602,0.9916159709);(45.06987282,1.528984847);(46.99499522,1.041227181);(74.01846902,1.694782912);(75.02629362,16.53297948);(76.03411822,1.512209205);(77.02223457,0.7438429531);(77.04194282,1.596414821);(106.9983636,2.670735596);(108.0061882,1.399198752);(109.0140128,0.9677362734);(110.9391352,0.9003428114);(138.9704336,2.357574813);(139.9782582,1.591757061);(140.9860828,0.8329820755);(151.9782582,1.30172273);(152.9860828,3.317889432);(153.9939074,2.017327784);(155.001732,1.10372656);(167.001732,1.529314531);(181.0173812,0.9948372821);(182.0252058,3.862679389) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (28.03074982,3.207568338);(29.03857442,6.854979201);(41.03857442,1.383848892);(42.04639902,7.090519572);(43.05422362,20.56163925);(44.06204822,2.736556681);(45.06987282,1.366002771);(74.01846902,1.514127598);(75.02629362,14.77064722);(76.03411822,1.351015328);(77.04194282,1.42624505);(106.9983636,2.386048647);(108.0061882,1.250051219);(138.9704336,2.106269224);(139.9782582,1.422083784);(151.9782582,1.16296565);(152.9860828,2.964219147);(153.9939074,1.802290813);(167.001732,1.366297312);(182.0252058,3.45093724) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0316254032);(27.0234751,0.0552251427);(29.03912516,3.517880224);(31.05477522,0.516110456);(34.9955461,0.0759838846);(41.03912516,0.1736762067);(43.05477522,11.52407667);(45.07042529,2.047622891);(46.9955461,0.0967726282);(49.01119616,0.0847872);(58.9955461,0.0029529987);(61.01119616,0.0094564913);(64.95196703,0.0716914291);(66.9676171,0.0090193815);(73.01119616,0.020571987);(75.02684622,5.769404296);(77.04249629,7.17027445);(80.98326716,0.0262531752);(98.9396881,0.1140305248);(104.9832672,0.0095086177);(106.9989172,1.30654994);(109.0145673,2.349044175);(112.9553382,0.0815452413);(122.9396881,0.0030820435);(124.9553382,0.0055993731);(138.9709882,5.825715768);(140.9866383,4.359450145);(152.9866383,0.5865953395);(155.0022884,0.9541043211);(167.0022884,0.1338741818);(183.0335885,53.06751541) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0091918703);(27.0234751,0.2201009598);(29.03912516,1.631341928);(31.05477522,0.1507643994);(34.9955461,0.0545530666);(41.03912516,3.427231274);(43.05477522,15.18368138);(45.07042529,0.7096487445);(46.9955461,0.100022518);(49.01119616,0.2203014732);(58.9955461,0.1955967416);(61.01119616,0.0227851764);(64.95196703,0.8341113025);(66.9676171,0.4912548405);(73.01119616,1.222463497);(75.02684622,36.56822631);(77.04249629,4.731382025);(80.98326716,0.3393070488);(98.9396881,1.30488182);(104.9832672,0.1959628104);(106.9989172,5.573535549);(109.0145673,1.842475914);(112.9553382,0.5970857611);(122.9396881,0.0281313974);(124.9553382,0.0417417452);(138.9709882,5.520249009);(140.9866383,8.966970571);(152.9866383,0.3345034187);(155.0022884,0.4465553563);(167.0022884,0.1450480216);(183.0335885,8.890894078) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.6844382398);(27.0234751,2.943326747);(29.03912516,10.1767857);(31.05477522,1.451979594);(34.9955461,0.8337514339);(41.03912516,5.665177432);(43.05477522,45.91470619);(45.07042529,7.301362302);(46.9955461,1.095418384);(49.01119616,0.6623065766);(58.9955461,0.9618643685);(61.01119616,0.5197066263);(64.95196703,0.6298614224);(66.9676171,0.0969600979);(73.01119616,0.487079684);(75.02684622,8.04775079);(77.04249629,3.255167322);(80.98326716,0.1618842733);(98.9396881,1.552153983);(104.9832672,0.130458196);(106.9989172,0.4409680727);(109.0145673,0.485084676);(112.9553382,0.8118483908);(122.9396881,0.4993319069);(124.9553382,0.1175186056);(138.9709882,2.510278473);(140.9866383,0.7963721105);(152.9866383,1.283577937);(155.0022884,0.1029149571);(167.0022884,0.195639795);(183.0335885,0.1843257138) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.2123672624);(29.03912516,0.3162356008);(32.97989603,0.1001020588);(39.0234751,0.1669384173);(41.03912516,4.424705729);(43.05477522,4.25507613);(44.97989603,0.0628684234);(46.9955461,0.0227343175);(56.97989603,0.0112621881);(58.9955461,0.0765756495);(64.95196703,0.107923225);(70.9955461,0.2059443523);(73.01119616,3.309519951);(75.02684622,8.090230499);(78.9676171,0.1051476185);(88.95196703,0.0305366037);(90.9676171,0.0348587993);(92.98326716,0.0014543995);(96.92403803,0.2445075951);(102.9676171,0.0478013848);(104.9832672,8.716884874);(106.9989172,3.00665021);(110.9396881,0.1352342633);(120.924038,0.0047076901);(122.9396881,0.1072402128);(136.9553382,1.384600996);(138.9709882,10.07594087);(150.9709882,0.518585732);(152.9866383,2.933604879);(164.9866383,0.1624931095);(181.0179384,51.12726696) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (27.0234751,0.1067236378);(29.03912516,0.0957793945);(32.97989603,3.834680224);(39.0234751,1.506676449);(41.03912516,5.751838898);(43.05477522,3.37642128);(44.97989603,0.7181356443);(46.9955461,1.257389047);(56.97989603,0.010549472);(58.9955461,0.6854173761);(64.95196703,1.515053149);(70.9955461,2.336912037);(73.01119616,6.761773539);(75.02684622,33.2712453);(78.9676171,1.581119654);(88.95196703,0.0474905328);(90.9676171,0.122614227);(92.98326716,0.0192180177);(96.92403803,0.1916232721);(102.9676171,0.1633994956);(104.9832672,17.52642627);(106.9989172,5.405573375);(110.9396881,0.1604060362);(120.924038,0.0006809822);(122.9396881,0.039509832);(136.9553382,0.4992368931);(138.9709882,2.790419901);(150.9709882,0.1028395806);(152.9866383,0.873646174);(164.9866383,0.0467297251);(181.0179384,9.200470584) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (27.0234751,0.6535720152);(29.03912516,0.2392428399);(32.97989603,2.263347119);(39.0234751,5.429612639);(41.03912516,16.92603237);(43.05477522,11.99140061);(44.97989603,0.0383137328);(46.9955461,0.0420207915);(56.97989603,0.0898823309);(58.9955461,0.7025477929);(64.95196703,5.534485347);(70.9955461,1.885949258);(73.01119616,2.671260867);(75.02684622,10.86233018);(78.9676171,0.8712121719);(88.95196703,0.7940786193);(90.9676171,0.3455407702);(92.98326716,0.1545901777);(96.92403803,6.979245648);(102.9676171,0.3613830834);(104.9832672,11.93265391);(106.9989172,1.139364913);(110.9396881,1.029053887);(120.924038,0.343034069);(122.9396881,2.08626137);(136.9553382,3.425625476);(138.9709882,8.666092954);(150.9709882,0.3633721411);(152.9866383,0.3294727661);(164.9866383,0.42972393);(181.0179384,1.419296216) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,100.0);(96.92459,7.58);(104.98382,37.6) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (64.95252,100.0);(70.99609,18.12);(73.01174,64.76);(75.02739,18.63) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.95252,100.0);(70.99609,13.13);(73.01174,10.48);(104.98382,8.98) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,20.31);(73.01065,17.9);(75.0263,29.21);(106.99837,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,37.97);(73.01065,38.69);(75.0263,100.0);(106.99837,21.85) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,26.54);(43.05423,14.54);(44.97935,20.32);(46.995,20.04);(64.95142,17.94);(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