Dimethyl tetrasulfide
precursor
Showing entry for Dimethyl tetrasulfide
Identification
- PhytoHub ID
- PHUB000767
- Name
- Dimethyl tetrasulfide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 158.31
- Monoisotopic Mass
- 157.935234889
- Chemical Formula
- C2H6S4
- IUPAC Name
- dimethyltetrasulfane
- InChI Key
- NPNIZCVKXVRCHF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
- SMILES
CSSSSC
- Structure
Structure for Dimethyl tetrasulfide
Calculated Properties
- Solubility (ALOGPS)
- 8.89e-01 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 0.0
- Refractivity
- 38.6588
- Polarizability
- 15.117830574612988
- 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
- 79828
- Chemistry Dashboard
- DTXSID0063997
- FooDB (Compounds)
- FDB020940
- PeakForestCompound
- 000592
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 | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (45.0,31.2);(46.0,15.6);(47.0,24.8);(48.0,0.57);(61.0,13.9);(64.0,26.6);(65.0,2.0);(66.0,0.46);(79.0,99.99);(80.0,16.1);(81.0,10.2);(94.0,5.5);(95.0,2.2);(96.0,5.8);(111.0,10.2);(112.0,0.2);(126.0,43.1);(127.0,2.3);(128.0,5.7);(158.0,4.42);(159.0,2.3);(160.0,7.9) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (45.0,31.2);(46.0,15.6);(47.0,24.8);(48.0,0.57);(61.0,13.9);(64.0,26.6);(65.0,2.0);(66.0,0.46);(79.0,99.99);(80.0,16.1);(81.0,10.2);(94.0,5.5);(95.0,2.2);(96.0,5.8);(111.0,10.2);(112.0,0.2);(126.0,43.1);(127.0,2.3);(128.0,5.7);(158.0,4.42);(159.0,2.3);(160.0,7.9) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (15.02292522,0.7525141561);(16.03074982,0.5969929225);(44.97934602,1.528425658);(45.98717062,5.979934663);(46.99499522,28.87734116);(47.99681428,0.5641783269);(48.00281982,7.867558334);(48.99080742,1.282254272);(49.01064442,3.701906776);(49.99863284,0.3493699831);(64.95141602,0.8351586993);(77.95924062,1.680694253);(78.96706522,6.604821218);(79.97488982,2.039791917);(80.9628787,0.5869317802);(80.98271442,2.438840937);(96.92348602,0.3454775484);(109.9313106,1.128366686);(110.9391352,5.03239563);(111.9469598,1.498069449);(112.9349505,0.6712567264);(112.9547844,0.9592659417);(141.9033806,0.9481737056);(142.9112052,2.872364977);(144.9070224,0.5112016424);(155.9190298,0.6482176721);(156.9268544,3.01590736);(157.934679,13.08991717);(158.9226945,0.5382565004);(158.935798,0.7181163756);(159.9305196,2.336297568) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (45.98717062,5.742906572);(46.99499522,24.26618355);(48.00281982,8.00624731);(49.01064442,3.555173417);(78.96706522,6.618210085);(79.97488982,1.9589402);(80.98271442,2.342172019);(110.9391352,6.782383703);(142.9112052,3.84714994);(156.9268544,3.380604355);(157.934679,12.57106901);(159.9305196,2.243693186) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (46.9955461,4.739414122);(49.01119616,0.0921249583);(64.95196703,0.0050996349);(66.9676171,0.0025226879);(112.9553382,2.767367508);(158.9430592,92.39347109) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (46.9955461,19.73720922);(49.01119616,0.2491697424);(64.95196703,0.2242998921);(66.9676171,0.5373941232);(112.9553382,10.4361232);(158.9430592,68.81580381) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (46.9955461,69.97992939);(49.01119616,3.291545748);(64.95196703,0.292422615);(66.9676171,0.128647881);(112.9553382,11.51408588);(158.9430592,14.79336848) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (44.97989603,8.321654858);(46.9955461,1.023237413);(64.95196703,0.0281604585);(110.9396881,5.859164535);(156.9274092,84.76778273) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.97989603,25.63129389);(46.9955461,7.104903191);(64.95196703,3.810529805);(110.9396881,16.74621632);(156.9274092,46.70705679) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.97989603,12.12949242);(46.9955461,17.8212987);(64.95196703,16.24422398);(110.9396881,41.71965375);(156.9274092,12.08533115) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (64.95252,54.12);(110.94024,100.0);(156.92796,35.25) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (64.95252,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.95252,100.0);(110.94024,54.75) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (78.96707,39.37);(80.98272,25.85);(110.93914,100.0);(158.94251,43.02) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (46.995,62.4);(78.96707,100.0);(110.93914,29.66) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (46.995,43.38);(64.95142,37.62);(78.96707,100.0) |
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