Dimethyl trisulfide
precursor
Showing entry for Dimethyl trisulfide
Identification
- PhytoHub ID
- PHUB000759
- Name
- Dimethyl trisulfide
- Systematic Name
- Not Available
- Synonyms
- 2,3,4-Trithiapentane
- Methyl trisulfide
- CAS Number
- Not Available
- Average Mass
- 126.25
- Monoisotopic Mass
- 125.963163715
- Chemical Formula
- C2H6S3
- IUPAC Name
- dimethyltrisulfane
- InChI Key
- YWHLKYXPLRWGSE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
- SMILES
CSSSC
- Structure
Structure for Dimethyl trisulfide
Calculated Properties
- Solubility (ALOGPS)
- 2.20e+00 g/l
- LogS (ALOGPS)
- -1.76
- LogP (ALOGPS)
- 1.26
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 0.0
- Refractivity
- 32.903
- Polarizability
- 12.464733689804554
- 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
- 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
- ["organic trisulfide"]
- 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 | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (45.0,14.9);(46.0,4.6);(47.0,19.4);(48.0,0.1);(61.0,11.0);(62.0,0.8);(64.0,7.6);(78.0,0.95);(79.0,39.1);(80.0,16.5);(81.0,4.2);(82.0,0.1);(111.0,14.8);(113.0,1.9);(126.0,99.99);(127.0,0.48);(128.0,13.3) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (45.0,14.9);(46.0,4.6);(47.0,19.4);(48.0,0.1);(61.0,11.0);(62.0,0.8);(64.0,7.6);(78.0,0.95);(79.0,39.1);(80.0,16.5);(81.0,4.2);(82.0,0.1);(111.0,14.8);(113.0,1.9);(126.0,99.99);(127.0,0.48);(128.0,13.3) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (15.02292522,0.8274911337);(16.03074982,0.4976670194);(17.03857442,0.2731918276);(44.97934602,1.185550048);(45.98717062,3.337745344);(46.99499522,39.30993602);(47.99681428,0.7680005514);(48.00281982,5.341913253);(48.99080742,1.745497729);(49.01064442,3.771694369);(49.99863284,0.2372151643);(64.95141602,0.874268844);(77.95924062,1.330066029);(78.96706522,5.684484815);(79.97488982,2.717509387);(80.9628787,0.505146874);(80.98271442,2.118222399);(81.97070384,0.2415003269);(82.97852898,0.1882515003);(109.9313106,1.332755);(110.9391352,4.922190692);(111.9271255,0.1777653096);(111.9398669,0.1738675735);(112.9349505,0.6565568078);(123.9469598,0.633425112);(124.9547844,3.880096835);(125.956179,0.181655158);(125.962609,14.03082859);(126.9506254,0.519143369);(126.9640192,0.658988645);(127.9584506,1.877374279) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (45.98717062,3.287373744);(46.99499522,35.8485161);(48.00281982,5.663049329);(49.01064442,3.714773825);(78.96706522,5.709976611);(79.97488982,2.676498081);(110.9391352,6.593337742);(124.9547844,4.354291173);(125.962609,13.81908227) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (45.98717062,3.287373744);(46.99499522,35.8485161);(48.00281982,5.663049329);(49.01064442,3.714773825);(78.96706522,5.709976611);(79.97488982,2.676498081);(110.9391352,6.593337742);(124.9547844,4.354291173);(125.962609,13.81908227) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0058825127);(34.9955461,0.0025965863);(46.9955461,5.572890672);(64.95196703,0.0051794843);(80.98326716,1.559324533);(126.9709882,92.85412621) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.006085431);(34.9955461,0.1362242822);(46.9955461,40.34512703);(64.95196703,0.0834612341);(80.98326716,11.18115891);(126.9709882,48.24794311) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.1666548643);(34.9955461,0.1327848691);(46.9955461,77.89625771);(64.95196703,0.4116014525);(80.98326716,7.394253975);(126.9709882,13.99844713) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2367153756);(32.97989603,0.0343741687);(44.97989603,6.619289217);(78.9676171,10.35369495);(124.9553382,82.75592629) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2968041244);(32.97989603,3.927579208);(44.97989603,37.14529676);(78.9676171,23.02110016);(124.9553382,35.60921975) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.7563468013);(32.97989603,8.688652152);(44.97989603,19.53828368);(78.9676171,51.74179469);(124.9553382,19.27492268) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (78.96707,100.0);(80.98272,36.35);(126.97044,60.8) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (46.995,37.63);(78.96707,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (46.995,100.0);(78.96707,21.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.98044,23.57);(78.96817,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (44.98044,100.0);(78.96817,96.89) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (78.96817,100.0) |
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