Propanethial S-oxide
precursor
Showing entry for Propanethial S-oxide
Identification
- PhytoHub ID
- PHUB000764
- Name
- Propanethial S-oxide
- Systematic Name
- Not Available
- Synonyms
- (Z)-propanethial S-oxide
- (Z)-propylidenesulfoniumolate
- 1-Sulfinylpropane
- Lachrymatory factor
- Thiopropanal S-oxide
- CAS Number
- 70565-74-1, 32157-29-2
- Average Mass
- 90.14
- Monoisotopic Mass
- 90.013935987
- Chemical Formula
- C3H6OS
- IUPAC Name
- 1-sulfinylidenepropane
- InChI Key
- BAZSXBOAXJLRNH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
- SMILES
CCC=S=O
- Structure
Structure for Propanethial S-oxide
Calculated Properties
- Solubility (ALOGPS)
- 6.42e+01 g/l
- LogS (ALOGPS)
- -0.15
- LogP (ALOGPS)
- -0.15
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 17.07
- Refractivity
- 22.162900000000004
- Polarizability
- 9.143754616218995
- 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
- Thiocarbonyl compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Thioaldehydes
- Direct Parent Name
- Thioaldehyde s-oxides
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Sulfines", "Sulfinyl compounds"]
- External Descriptor Annotations
- ["an organosulfur compound", "sulfoxide", "thiocarbonyl compound"]
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Sulfine", "Sulfinyl compound", "Thioaldehyde-s-oxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.065838543);(26.01510062,0.5187615609);(27.02292522,5.147796427);(28.03074982,2.542012539);(29.03857442,5.10916175);(30.04639902,0.6980794273);(38.01510062,0.8277354483);(39.02292522,2.602903264);(40.03074982,2.134969961);(41.03857442,18.10231888);(42.04199366,0.6214863225);(42.04639902,7.262179548);(44.97934602,0.7521179177);(47.96643552,2.566031539);(48.97426012,10.67514099);(49.98208472,1.696046293);(50.97042902,0.4948096511);(50.98990932,1.708307336);(59.96643552,1.365765784);(60.97426012,9.118119985);(61.98208472,4.073795821);(62.97044304,0.4234984715);(62.98990932,3.061282334);(63.99773392,0.8438130519);(65.00555852,0.8178440756);(72.00281982,1.306631496);(73.01064442,1.609113137);(73.98208472,0.646544033);(74.98990932,1.530791831);(89.00555852,1.347828224);(90.01338312,8.329274354) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.978549577);(27.02292522,4.930283869);(28.03074982,2.434603542);(29.03857442,4.893281643);(39.02292522,2.492921419);(40.03074982,2.044759949);(41.03857442,17.33743205);(42.04639902,6.955326844);(47.96643552,2.457607655);(48.97426012,10.41295827);(50.98990932,1.636125325);(60.97426012,8.732847251);(61.98208472,3.901663576);(62.98990932,2.931932357);(90.01338312,7.97733313) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.3964215372);(27.0234751,0.5313028907);(29.03912516,1.380877321);(41.03912516,29.34650103);(46.9955461,0.0308779742);(50.99046072,0.5152942687);(62.99046072,2.21716855);(65.00611078,0.6595453431);(73.01119616,4.051374536);(74.99046072,0.15801825);(91.02176084,60.71261829) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (19.01838972,0.6387022471);(27.0234751,0.8327452805);(29.03912516,4.464273584);(41.03912516,19.22335546);(46.9955461,0.1187497264);(50.99046072,0.1922363085);(62.99046072,13.21228145);(65.00611078,1.027104172);(73.01119616,9.211339777);(74.99046072,0.7970641691);(91.02176084,50.28214783) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (19.01838972,0.2059613456);(27.0234751,2.411525657);(29.03912516,3.049069096);(41.03912516,82.50761695);(46.9955461,0.6696664016);(50.99046072,0.3000051102);(62.99046072,2.208368107);(65.00611078,1.670438317);(73.01119616,4.610286638);(74.99046072,2.038388673);(91.02176084,0.3286737089) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.6154006996);(27.0234751,0.1947219553);(39.0234751,20.66259541);(44.97989603,0.0220750017);(48.97481065,16.27111388);(60.97481065,2.736866303);(70.9955461,2.369076598);(72.97481065,0.2136650645);(89.00611078,56.91448509) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,2.59625485);(27.0234751,0.4576672553);(39.0234751,11.72814718);(44.97989603,0.0600951336);(48.97481065,49.05216405);(60.97481065,1.720830863);(70.9955461,3.028103623);(72.97481065,0.2789892926);(89.00611078,31.07774775) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,11.23721163);(27.0234751,0.1880882575);(39.0234751,7.469315028);(44.97989603,0.0385347922);(48.97481065,69.87024426);(60.97481065,0.7110094405);(70.9955461,4.34865081);(72.97481065,2.965934377);(89.00611078,3.171011399) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (89.00666,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (70.99609,27.97);(89.00666,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (68.98044,10.64);(70.99609,100.0);(72.97536,30.13);(86.99101,10.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,14.98);(73.01065,16.7);(91.02121,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (29.03858,14.74);(48.97426,100.0);(60.97426,16.55);(62.98991,32.53);(73.01065,16.1) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.97935,100.0);(46.995,66.58);(48.97426,34.95);(73.01065,63.6) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Onion | Vegetables, Onion-family | Publications | Show | |
| red 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