Diethyl tetrasulfide
precursor
Showing entry for Diethyl tetrasulfide
Identification
- PhytoHub ID
- PHUB000768
- Name
- Diethyl tetrasulfide
- Systematic Name
- Not Available
- Synonyms
- Dipropyl tetrasulfide
- CAS Number
- Not Available
- Average Mass
- 214.42
- Monoisotopic Mass
- 213.997835147
- Chemical Formula
- C6H14S4
- IUPAC Name
- dipropyltetrasulfane
- InChI Key
- GJKGKILUTIBVOI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
- SMILES
CCCSSSSCCC
- Structure
Structure for Diethyl tetrasulfide
Calculated Properties
- Solubility (ALOGPS)
- 1.06e-01 g/l
- LogS (ALOGPS)
- -3.31
- LogP (ALOGPS)
- 3.35
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 0.0
- Refractivity
- 57.1484
- Polarizability
- 22.97824730141813
- 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
- 104285
- Chemistry Dashboard
- DTXSID70200656
- PeakForestCompound
- 000593
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Sulfenyl compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Not Available
- Direct Parent Name
- Sulfenyl compounds
- Alternative Parent Names
- ["Hydrocarbon derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "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 | (27.02292522,1.177186507);(28.03074982,3.581601601);(29.03857442,8.252067336);(41.03857442,1.840302638);(42.04639902,7.912786187);(43.05422362,23.98754519);(44.05766763,0.8307344461);(44.06204822,3.051753232);(44.97934602,0.859956685);(45.06987282,1.525291809);(46.99499522,1.299230674);(74.01846902,1.766192201);(75.02629362,13.46379089);(76.03411822,2.323707436);(77.04194282,1.643755051);(105.990539,0.7979175638);(106.9983636,1.447461253);(108.0061882,0.9684005957);(109.0140128,1.157850783);(138.9704336,3.645036087);(142.9112052,0.8632792292);(170.9425036,2.192661172);(171.9503282,1.492886262);(172.9581528,0.7812300075);(183.9503282,1.219481971);(184.9581528,3.093591065);(185.9659774,1.88981845);(186.973802,1.033947454);(198.973802,1.431012597);(212.9894512,0.9384209292);(213.9972758,3.531102693) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0304722091);(27.0234751,0.0685911071);(29.03912516,3.385232135);(31.05477522,0.4825984153);(34.9955461,0.0236135938);(41.03912516,0.1995907948);(43.05477522,11.14178473);(45.07042529,1.97225493);(46.9955461,0.0914959125);(49.01119616,0.0417874207);(64.95196703,0.161496949);(66.9676171,0.044802087);(73.01119616,0.0407764523);(75.02684622,6.305010648);(77.04249629,5.690155892);(80.98326716,0.0101600498);(98.9396881,0.1103016078);(106.9989172,1.406254618);(109.0145673,2.725155508);(112.9553382,0.0197784939);(130.9117591,0.1061826084);(136.9553382,0.0264940457);(138.9709882,2.369005178);(140.9866383,3.130680661);(144.9274092,0.0759330577);(170.9430592,5.448081099);(172.9587093,4.022304893);(184.9587093,0.5564714675);(186.9743594,0.9259750721);(198.9743594,0.1299272547);(215.0056595,49.25763111) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.2104127922);(29.03912516,1.334004654);(31.05477522,0.1503157981);(41.03912516,2.209033877);(43.05477522,16.86434073);(45.07042529,0.7572286468);(46.9955461,0.0499114296);(49.01119616,0.0950312403);(58.9955461,0.0946511173);(64.95196703,1.203216004);(66.9676171,0.3822401449);(73.01119616,2.180336023);(75.02684622,19.55117587);(77.04249629,2.590567226);(80.98326716,0.5151557322);(90.9676171,0.0619266084);(98.9396881,2.658061592);(106.9989172,12.36420959);(109.0145673,2.188035842);(112.9553382,0.1736829316);(130.9117591,1.343491045);(136.9553382,0.22689516);(138.9709882,4.166413191);(140.9866383,1.526443862);(144.9274092,0.6147525091);(170.9430592,6.224064524);(172.9587093,9.147368553);(184.9587093,0.3566914967);(186.9743594,0.6810318449);(198.9743594,0.2212095776);(215.0056595,9.858100387) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.6274348882);(27.0234751,3.29377314);(29.03912516,9.872748758);(31.05477522,1.265763973);(34.9955461,0.4157947044);(41.03912516,6.52587977);(43.05477522,42.64782672);(45.07042529,6.388642195);(46.9955461,1.031406395);(49.01119616,0.4393623361);(58.9955461,1.004565049);(61.01119616,0.3962899149);(64.95196703,1.045883754);(66.9676171,0.2621522599);(73.01119616,1.506487842);(75.02684622,7.924621992);(77.04249629,2.569861892);(98.9396881,1.884521855);(106.9989172,0.8135045208);(109.0145673,0.4108484526);(112.9553382,0.4093288876);(122.9396881,0.314744582);(130.9117591,1.256859539);(136.9553382,0.3442882541);(138.9709882,1.625164664);(140.9866383,0.784482209);(144.9274092,0.6573957259);(154.9117591,0.4121565424);(170.9430592,2.076267175);(172.9587093,0.6195890473);(184.9587093,1.17235296) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.1809969883);(29.03912516,0.2680406837);(32.97989603,0.1526057902);(39.0234751,0.1847147912);(41.03912516,4.349195634);(43.05477522,4.250112716);(44.97989603,0.0938748783);(58.9955461,0.1143424535);(64.95196703,0.1648063394);(70.9955461,0.306848899);(73.01119616,3.168870917);(75.02684622,9.902005171);(78.9676171,0.1519331988);(90.9676171,0.0715777242);(96.92403803,0.1862979455);(102.9676171,0.2021127716);(104.9832672,9.435056784);(106.9989172,7.64124822);(110.9396881,0.0443616705);(128.896109,0.2061158252);(134.9396881,0.0335082218);(136.9553382,4.299334331);(138.9709882,1.538429423);(142.9117591,0.05723144);(154.9117591,0.0926069064);(168.9274092,1.108545041);(170.9430592,8.233245924);(182.9430592,0.4480226186);(184.9587093,2.58064659);(196.9587093,0.1622316773);(212.9900094,40.37107843) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (27.0234751,0.1300294777);(29.03912516,0.1182932749);(32.97989603,2.394755274);(39.0234751,0.9401190259);(41.03912516,4.969099297);(43.05477522,4.11610496);(44.97989603,0.5217231118);(46.9955461,0.7676539227);(58.9955461,0.4979534008);(64.95196703,2.735966645);(70.9955461,1.409975149);(73.01119616,6.465660079);(75.02684622,25.29433247);(78.9676171,0.8265384991);(90.9676171,0.1198611233);(96.92403803,1.761565625);(102.9676171,1.929217164);(104.9832672,7.767846188);(106.9989172,7.366628678);(110.9396881,0.549101094);(128.896109,0.3453185598);(134.9396881,0.0954631839);(136.9553382,6.566231069);(138.9709882,2.392690407);(142.9117591,0.1837465354);(168.9274092,0.6454315202);(170.9430592,4.542231042);(182.9430592,0.2040802083);(184.9587093,1.309795527);(196.9587093,0.1395864346);(212.9900094,12.89300105) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (27.0234751,0.5912681505);(29.03912516,0.2155631176);(32.97989603,1.593454257);(39.0234751,5.831549099);(41.03912516,13.61941995);(43.05477522,10.81361524);(58.9955461,0.8729218835);(64.95196703,2.945026835);(70.9955461,2.028253191);(73.01119616,2.615303534);(75.02684622,4.398792872);(90.9676171,0.1718445433);(96.92403803,8.60009311);(102.9676171,1.008643163);(104.9832672,3.963824447);(106.9989172,3.975159581);(110.9396881,0.5624528342);(120.924038,0.5669694813);(128.896109,5.404675196);(134.9396881,0.6933980323);(136.9553382,13.66195935);(138.9709882,0.9925299202);(142.9117591,0.6696178892);(152.896109,0.2502161128);(154.9117591,2.265214917);(168.9274092,2.611488415);(170.9430592,6.805717177);(182.9430592,0.2826080416);(184.9587093,0.2678051386);(196.9587093,0.5516362766);(212.9900094,1.168978237) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,84.53);(96.92459,100.0);(102.96817,72.46);(136.95589,32.11) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (64.95252,100.0);(73.01174,21.19);(96.92459,36.87) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.95252,100.0);(73.01174,10.94);(96.92459,91.49);(104.98382,11.68);(110.94024,9.35);(128.89666,10.41) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,20.9);(73.01065,16.91);(75.0263,26.68);(106.99837,100.0);(109.01402,11.76) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,34.09);(64.95142,12.04);(73.01065,27.25);(75.0263,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05423,16.6);(64.95142,46.9);(73.01065,13.98);(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