Furfuryl mercaptan
precursor
Showing entry for Furfuryl mercaptan
Identification
- PhytoHub ID
- PHUB002518
- Name
- Furfuryl mercaptan
- Systematic Name
- 2-Furanmethanethiol
- Synonyms
- 2-(Mercaptomethyl)furan
- 2-Furanmethanethiol
- 2-Furfuryl mercaptan
- CAS Number
- 98-02-2
- Average Mass
- 114.16
- Monoisotopic Mass
- 114.013935987
- Chemical Formula
- C5H6OS
- IUPAC Name
- Not Available
- InChI Key
- ZFFTZDQKIXPDAF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
- SMILES
SCC1=CC=CO1
- Structure
Structure for Furfuryl mercaptan
Calculated Properties
- Solubility (ALOGPS)
- 5.01e-01 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Heteroaromatic compounds
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Heteroaromatic compounds
- Alternative Parent Names
- ["Alkylthiols", "Furans", "Hydrocarbon derivatives", "Organooxygen compounds", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkylthiol", "Aromatic heteromonocyclic compound", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Organosulfur compound", "Oxacycle"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (26.0,4.81);(27.0,22.08);(29.0,6.67);(32.0,1.15);(33.0,4.4);(37.0,3.84);(38.0,6.45);(39.0,11.35);(41.0,2.56);(42.0,2.49);(45.0,19.53);(46.0,1.95);(47.0,3.85);(49.0,2.24);(50.0,11.82);(51.0,17.78);(52.0,11.59);(53.0,77.79);(54.0,4.04);(57.0,2.71);(58.0,4.14);(59.0,3.21);(69.0,2.07);(81.0,99.99);(82.0,8.42);(85.0,4.14);(114.0,38.14);(115.0,2.34);(116.0,1.46) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (26.0,4.81);(27.0,22.08);(29.0,6.67);(32.0,1.15);(33.0,4.4);(37.0,3.84);(38.0,6.45);(39.0,11.35);(41.0,2.56);(42.0,2.49);(45.0,19.53);(46.0,1.95);(47.0,3.85);(49.0,2.24);(50.0,11.82);(51.0,17.78);(52.0,11.59);(53.0,77.79);(54.0,4.04);(57.0,2.71);(58.0,4.14);(59.0,3.21);(69.0,2.07);(81.0,99.99);(82.0,8.42);(85.0,4.14);(114.0,38.14);(115.0,2.34);(116.0,1.46) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,3.330658947);(26.01510062,1.535871543);(27.02292522,4.321106443);(29.00219012,2.284036959);(29.03857442,1.580272832);(31.01783932,1.295975448);(38.01510062,1.108223809);(39.02292522,6.596440856);(40.03074982,1.421499826);(41.00219012,1.611889056);(44.97934602,1.077617138);(45.98717062,1.003377335);(46.99499522,2.021461856);(51.02292522,1.86947046);(53.00219012,1.494032895);(53.03857442,2.574539065);(55.01783932,2.678494683);(58.99499522,1.826063952);(68.02566392,1.905843809);(68.97934602,0.962554428);(69.03348852,0.9393848787);(72.00281982,1.132192076);(80.02566392,6.896886521);(81.03348852,25.6875688);(82.03688798,1.466621448);(85.01064442,1.904467056);(86.01846902,0.9213119342);(98.98990932,1.299132386);(113.0055585,2.114018469);(114.0133831,14.21317181);(115.0163029,0.9258132782) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.058212654);(26.01510062,1.270623409);(27.02292522,4.274014413);(29.00219012,1.669811752);(29.03857442,1.070358497);(31.01783932,0.8217123321);(38.01510062,0.8775451243);(39.02292522,6.58655212);(40.03074982,1.036873893);(41.00219012,1.316347613);(44.97934602,0.7860381386);(45.98717062,0.7318859587);(46.99499522,1.47449967);(51.02292522,1.663575185);(53.00219012,1.052309196);(53.03857442,2.015157996);(55.01783932,2.10679673);(58.99499522,1.327255418);(68.02566392,1.39016527);(68.97934602,0.702108814);(69.03348852,0.6852084245);(72.00281982,0.8206251432);(80.02566392,7.00145035);(81.03348852,17.99724593);(82.03688798,1.027545545);(85.01064442,1.57221504);(86.01846902,0.7419516688);(98.98990932,0.9265908074);(111.9977339,0.8149810729);(113.0055585,3.032210666);(114.0133831,9.968207747) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.0608104798);(27.0234751,0.0064742944);(34.9955461,0.0002896538);(41.03912516,0.0177166669);(43.01838972,0.0558698534);(43.05477522,0.0061702359);(45.03403978,0.110347237);(46.9955461,0.5650892792);(51.0234751,0.0406567708);(55.01838972,0.0074081598);(57.03403978,0.0444194768);(58.9955461,0.0036731129);(61.01119616,0.0001209012);(69.03403978,0.1565377566);(70.9955461,0.0063034454);(72.97481065,0.0158314758);(73.01119616,0.0012579926);(74.99046072,0.0043845515);(82.9955461,0.5091095752);(85.01119616,0.2769834311);(89.00611078,0.0988900653);(97.01119616,0.0770192043);(98.99046072,0.5324475503);(115.0217608,97.40218883) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (19.01838972,0.0179650094);(27.0234751,0.0904140342);(34.9955461,0.003092256);(41.03912516,4.709813157);(43.01838972,0.2709156446);(43.05477522,0.4360163518);(45.03403978,0.2445499112);(46.9955461,0.8673852475);(51.0234751,1.087067013);(55.01838972,0.2216317456);(57.03403978,1.058797322);(58.9955461,0.6625448019);(61.01119616,1.762688402);(69.03403978,0.0966371528);(70.9955461,0.4999650326);(72.97481065,0.1637536752);(73.01119616,0.2103450089);(74.99046072,0.1216336774);(82.9955461,8.16353193);(85.01119616,2.712796273);(89.00611078,1.219283968);(97.01119616,0.8085358297);(98.99046072,2.818155006);(115.0217608,71.75248155) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (19.01838972,0.1513403358);(27.0234751,2.731733404);(34.9955461,0.2090579412);(41.03912516,0.7976773801);(43.01838972,1.198263327);(43.05477522,0.1016141534);(45.03403978,2.840087936);(46.9955461,7.142832043);(51.0234751,14.23294873);(55.01838972,1.859466096);(57.03403978,4.559467867);(58.9955461,2.828787028);(61.01119616,0.0417013795);(69.03403978,3.023810482);(70.9955461,3.002398045);(72.97481065,0.7731679426);(73.01119616,0.8039831726);(74.99046072,0.2085112466);(82.9955461,22.5426153);(85.01119616,11.60375168);(89.00611078,1.345935383);(97.01119616,2.403393225);(98.99046072,4.26517843);(115.0217608,11.33227747) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0006166717);(25.00782503,0.2535206289);(32.97989603,0.0520623311);(39.0234751,0.0931995909);(41.00273965,0.3090036863);(41.03912516,0.0116108734);(43.01838972,0.3554457705);(44.97989603,0.1337148338);(49.00782503,0.0875077693);(53.00273965,0.024053612);(55.01838972,0.0057782898);(56.97989603,1.44830203);(58.9955461,0.3273689457);(67.01838972,0.3916935209);(68.97989603,0.0152715623);(70.9955461,0.2212035885);(72.97481065,1.857579829);(80.97989603,0.109259269);(82.9955461,0.3799418135);(86.99046072,0.3178648682);(94.9955461,0.051638204);(96.97481065,0.0908608636);(113.0061108,93.46250145) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0737896085);(25.00782503,0.5619844414);(32.97989603,0.1221213477);(39.0234751,0.385134691);(41.00273965,1.523171509);(41.03912516,0.622946782);(43.01838972,0.4531253042);(44.97989603,4.239907528);(49.00782503,0.2569702207);(53.00273965,0.0895478757);(55.01838972,0.5449578275);(56.97989603,0.1486405218);(58.9955461,0.5031546418);(67.01838972,1.559304956);(68.97989603,2.635287752);(70.9955461,3.721357149);(72.97481065,0.0210814295);(80.97989603,0.6652948433);(82.9955461,1.539192658);(86.99046072,0.4860713463);(94.9955461,2.20524806);(96.97481065,0.6762962894);(113.0061108,76.96541322) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.4478787658);(25.00782503,7.652954127);(32.97989603,6.637206742);(39.0234751,13.26565331);(41.00273965,2.380338434);(41.03912516,3.698611581);(43.01838972,0.8848074638);(44.97989603,2.402243159);(49.00782503,2.142971152);(53.00273965,3.850320936);(55.01838972,6.582814741);(56.97989603,1.326787712);(58.9955461,1.210579925);(67.01838972,4.017688325);(68.97989603,1.436432106);(70.9955461,0.9420881746);(72.97481065,0.228012867);(80.97989603,16.07926968);(82.9955461,5.066360659);(86.99046072,7.833169228);(94.9955461,2.049088224);(96.97481065,4.778760193);(113.0061108,5.085962497) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (39.02293,17.07);(51.02293,6.23);(53.03858,7.4);(63.02293,7.15);(81.03349,67.7);(81.03349,67.7);(81.03349,67.7);(81.03349,67.7);(115.02121,100.0);(115.02121,100.0);(115.02121,100.0);(115.02121,100.0);(115.02121,100.0);(115.02121,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,22.66);(53.03858,45.94);(63.02293,10.64);(81.03349,100.0);(81.03349,100.0);(81.03349,100.0);(81.03349,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,55.3);(41.03858,17.45);(46.995,32.01);(51.02293,24.07);(53.03858,100.0);(63.02293,17.67);(81.03349,42.87);(81.03349,42.87);(81.03349,42.87);(81.03349,42.87) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (67.01894,7.21);(67.01894,7.21);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (32.98044,22.99);(67.01894,29.21);(67.01894,29.21);(70.99609,9.86);(80.98044,21.29);(85.01174,10.28);(94.99609,17.0);(110.99101,9.92);(110.99101,9.92);(110.99101,9.92);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0);(113.00666,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044,100.0);(41.00329,33.08);(49.00837,96.14);(55.01894,39.94);(56.98044,87.9);(67.01894,81.57);(67.01894,81.57);(80.98044,67.97);(94.99609,45.25);(96.97536,84.22);(96.97536,84.22);(110.99101,75.47);(110.99101,75.47);(110.99101,75.47) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | 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