Diethyl trisulfide
precursor
Showing entry for Diethyl trisulfide
Identification
- PhytoHub ID
- PHUB000765
- Name
- Diethyl trisulfide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.3
- Monoisotopic Mass
- 153.994463844
- Chemical Formula
- C4H10S3
- IUPAC Name
- diethyltrisulfane
- InChI Key
- OPMRTBDRQRSNDN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
- SMILES
CCSSSCC
- Structure
Structure for Diethyl trisulfide
Calculated Properties
- Solubility (ALOGPS)
- 4.64e-01 g/l
- LogS (ALOGPS)
- -2.52
- LogP (ALOGPS)
- 2.45
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 0.0
- Refractivity
- 42.34460000000001
- Polarizability
- 16.479334482553018
- 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
- PubChem
- 77151
- Chemistry Dashboard
- DTXSID3063097
- FooDB (Compounds)
- FDB019137
- PeakForestCompound
- 000590
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 | (27.02292522,2.372801302);(28.03074982,10.13663365);(29.03857442,25.82368754);(30.04202455,0.5975070836);(30.04639902,4.752769295);(31.05422362,3.367956079);(44.97934602,0.5071801692);(46.99499522,0.5319911946);(60.00281982,2.745233432);(61.01064442,20.27480352);(62.0130608,0.6291478533);(62.01846902,2.449498038);(63.00650516,0.904893141);(63.02629362,2.412962673);(64.95141602,0.6496624918);(91.97488982,0.5588035598);(92.98271442,1.678243132);(93.99053902,1.184732158);(94.99836362,0.7872521601);(96.92348602,0.4828944873);(123.9469598,0.7820232792);(124.9547844,3.150641386);(125.962609,1.195876242);(126.9506254,0.4215447844);(126.9704336,0.6227059126);(137.962609,0.6749435896);(138.9704336,1.649695577);(152.9860828,1.408584106);(153.9939074,6.012837603);(154.9959819,0.4206287586);(155.9898325,0.8118658013) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.282267274);(28.03074982,9.749871272);(29.03857442,24.83838699);(30.04639902,4.571427795);(31.05422362,3.239452007);(60.00281982,2.640489289);(61.01064442,19.50122015);(62.01846902,2.356037653);(63.02629362,2.320896292);(124.9547844,3.030428938);(153.9939074,5.783418308) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.282267274);(28.03074982,9.749871272);(29.03857442,24.83838699);(30.04639902,4.571427795);(31.05422362,3.239452007);(60.00281982,2.640489289);(61.01064442,19.50122015);(62.01846902,2.356037653);(63.02629362,2.320896292);(124.9547844,3.030428938);(153.9939074,5.783418308) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.3361705718);(27.0234751,0.128978966);(29.03912516,7.854543261);(31.05477522,1.831544657);(34.9955461,0.2774723488);(46.9955461,0.0673633943);(49.01119616,0.0101991812);(58.9955461,0.0216279459);(61.01119616,6.105985247);(63.02684622,7.700341926);(64.95196703,0.1600128251);(66.9676171,0.0438031958);(80.98326716,0.0019025061);(90.9676171,0.0071998617);(92.98326716,1.390898987);(94.99891722,2.535251872);(98.9396881,0.2841718566);(112.9553382,0.0109763663);(124.9553382,4.424813456);(126.9709882,11.65553421);(138.9709882,0.6164432573);(155.0022884,54.53476411) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.019239334);(27.0234751,0.583854124);(29.03912516,3.644256869);(31.05477522,0.2326181396);(34.9955461,0.2739368216);(46.9955461,0.0636235622);(49.01119616,0.0075670797);(58.9955461,1.193040895);(61.01119616,47.29353827);(63.02684622,6.135513298);(64.95196703,0.7691978398);(66.9676171,0.8161512848);(80.98326716,0.0601013843);(90.9676171,0.0794098232);(92.98326716,7.566340462);(94.99891722,2.507635707);(98.9396881,2.158616907);(112.9553382,0.043939198);(124.9553382,2.366698967);(126.9709882,11.83077548);(138.9709882,0.2960637918);(155.0022884,12.05788077) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,1.003712985);(27.0234751,6.185310366);(29.03912516,36.62109218);(31.05477522,4.517973079);(34.9955461,3.351463611);(46.9955461,2.485394933);(49.01119616,0.3970849716);(58.9955461,1.379427434);(61.01119616,19.35566401);(63.02684622,10.59835859);(64.95196703,1.790668344);(66.9676171,0.3610027255);(80.98326716,0.1448874584);(90.9676171,0.1276829714);(92.98326716,1.522256236);(94.99891722,1.70603895);(98.9396881,1.8740094);(112.9553382,0.3434318496);(124.9553382,2.504319008);(126.9709882,2.370619739);(138.9709882,0.8902814924);(155.0022884,0.46931966) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1670839978);(25.00782503,0.2262531749);(27.0234751,3.18557601);(29.03912516,1.998210034);(32.97989603,0.2734041662);(44.97989603,0.3878992878);(46.9955461,0.0058361199);(56.97989603,0.208247498);(58.9955461,3.17183098);(61.01119616,8.703027758);(64.95196703,0.2984098062);(78.9676171,0.0118535082);(88.95196703,0.0834744761);(90.9676171,8.151370274);(92.98326716,2.805627274);(96.92403803,0.9620210089);(110.9396881,0.0546680887);(120.924038,0.0188418531);(122.9396881,1.989692691);(124.9553382,20.36076829);(136.9553382,1.19900626);(152.9866383,45.73689745) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0476134023);(25.00782503,0.4167969819);(27.0234751,3.291766633);(29.03912516,0.9600711674);(32.97989603,5.107016321);(44.97989603,2.402448198);(46.9955461,0.0131951703);(56.97989603,2.549515685);(58.9955461,7.683048428);(61.01119616,35.31248685);(64.95196703,2.735261139);(78.9676171,0.0776286359);(88.95196703,0.2088681033);(90.9676171,18.64455078);(92.98326716,5.914559484);(96.92403803,0.5801827566);(110.9396881,0.0217412952);(120.924038,0.0153008812);(122.9396881,0.5586625125);(124.9553382,3.729138912);(136.9553382,0.1553941862);(152.9866383,9.574752468) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.2429718372);(25.00782503,1.66526346);(27.0234751,11.18074354);(29.03912516,3.143905704);(32.97989603,4.498900545);(44.97989603,0.6996595867);(46.9955461,0.4560339746);(56.97989603,3.893113697);(58.9955461,3.937191213);(61.01119616,13.63844066);(64.95196703,5.347718303);(78.9676171,0.7740004171);(88.95196703,0.7849675292);(90.9676171,24.71165673);(92.98326716,2.722506923);(96.92403803,3.715312991);(110.9396881,0.6661969);(120.924038,0.3738105104);(122.9396881,4.137537676);(124.9553382,7.265454985);(136.9553382,2.740208054);(152.9866383,3.404404761) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (61.01065,38.72);(92.98272,100.0);(94.99837,13.36) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (58.995,26.53);(61.01065,100.0);(92.98272,31.74) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (58.995,27.91);(61.01065,100.0);(64.95142,21.24) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,100.0);(90.96817,47.4);(124.95589,25.15);(152.98719,26.58) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (32.98044,23.19);(58.99609,100.0);(64.95252,59.44) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044,23.03);(58.99609,87.22);(64.95252,100.0);(96.92459,44.24) |
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