Propane-1-thiol
precursor
Showing entry for Propane-1-thiol
Identification
- PhytoHub ID
- PHUB000762
- Name
- Propane-1-thiol
- Systematic Name
- Not Available
- Synonyms
- 1-Mercaptopropane
- Propyl mercaptan
- CAS Number
- Not Available
- Average Mass
- 76.16
- Monoisotopic Mass
- 76.034671432
- Chemical Formula
- C3H8S
- IUPAC Name
- propane-1-thiol
- InChI Key
- SUVIGLJNEAMWEG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
- SMILES
CCCS
- Structure
Structure for Propane-1-thiol
Calculated Properties
- Solubility (ALOGPS)
- 4.99e+00 g/l
- LogS (ALOGPS)
- -1.18
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 23.5625
- Polarizability
- 9.25983735202691
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 10.203268386999644
- 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
- Thiols
- Super-class
- Organosulfur compounds
- Sub-class
- Alkylthiols
- Direct Parent Name
- Alkylthiols
- Alternative Parent Names
- ["Hydrocarbon derivatives"]
- External Descriptor Annotations
- ["alkanethiol"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alkylthiol", "Hydrocarbon derivative"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,5.35);(26.0,8.34);(27.0,58.44);(28.0,4.04);(29.0,7.96);(32.0,1.75);(33.0,6.51);(34.0,2.45);(35.0,7.8);(37.0,3.01);(38.0,6.72);(39.0,38.48);(40.0,8.19);(41.0,76.74);(42.0,83.05);(43.0,86.94);(44.0,2.61);(45.0,31.83);(46.0,26.15);(47.0,99.99);(48.0,11.65);(49.0,3.93);(57.0,2.5);(58.0,7.02);(59.0,5.92);(60.0,1.09);(61.0,11.96);(69.0,2.13);(71.0,1.36);(75.0,1.07);(76.0,94.42);(77.0,3.41);(78.0,3.26) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,5.35);(26.0,8.34);(27.0,58.44);(28.0,4.04);(29.0,7.96);(32.0,1.75);(33.0,6.51);(34.0,2.45);(35.0,7.8);(37.0,3.01);(38.0,6.72);(39.0,38.48);(40.0,8.19);(41.0,76.74);(42.0,83.05);(43.0,86.94);(44.0,2.61);(45.0,31.83);(46.0,26.15);(47.0,99.99);(48.0,11.65);(49.0,3.93);(57.0,2.5);(58.0,7.02);(59.0,5.92);(60.0,1.09);(61.0,11.96);(69.0,2.13);(71.0,1.36);(75.0,1.07);(76.0,94.42);(77.0,3.41);(78.0,3.26) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (15.02292522,0.3295572797);(16.03074982,0.1443205998);(17.03857442,0.1750345338);(26.01510062,0.1365362881);(27.02292522,2.710303928);(28.03074982,5.287167421);(29.03857442,10.73044015);(30.04202455,0.2482803429);(30.04639902,1.706054452);(31.05422362,1.390851115);(33.98717062,0.3527444043);(34.99499522,0.1960880253);(41.03857442,1.111045178);(42.04639902,9.089710315);(43.0498307,0.3134303457);(43.05422362,20.80583149);(44.05766763,0.7205456314);(45.98717062,1.005668359);(46.99499522,14.23714944);(47.99681428,0.278152033);(48.00281982,2.480635412);(48.99080742,0.6321788975);(49.01064442,1.787127227);(60.00281982,0.9728975319);(61.01064442,2.958503912);(63.00650516,0.1320422117);(74.01846902,0.4991322061);(75.02629362,2.18299678);(76.03411822,15.98419462);(77.03682163,0.6821255874);(78.03006102,0.7192542931) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.681694649);(28.03074982,5.231357427);(29.03857442,10.61717235);(42.04639902,8.993761645);(43.05422362,20.58621042);(46.99499522,14.08686571);(61.01064442,2.927274698);(76.03411822,15.81546952) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.681694649);(28.03074982,5.231357427);(29.03857442,10.61717235);(42.04639902,8.993761645);(43.05422362,20.58621042);(46.99499522,14.08686571);(61.01064442,2.927274698);(76.03411822,15.81546952) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.008471221);(27.0234751,0.0238546605);(29.03912516,0.3306486143);(31.05477522,0.2794605739);(34.9955461,0.2454926182);(43.05477522,22.24846279);(46.9955461,0.2084427327);(49.01119616,0.5064210005);(61.01119616,0.1732715321);(77.04249629,75.97547426) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0048348744);(27.0234751,0.1900174306);(29.03912516,1.139518537);(31.05477522,0.2651184523);(34.9955461,0.1105339271);(43.05477522,33.45501048);(46.9955461,0.354832418);(49.01119616,0.5464001681);(61.01119616,0.8950451709);(77.04249629,63.03868854) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.1663706689);(27.0234751,7.640415283);(29.03912516,1.567189716);(31.05477522,0.4144374277);(34.9955461,0.6511600892);(43.05477522,80.68629315);(46.9955461,0.9556120304);(49.01119616,0.4618481257);(61.01119616,3.590482889);(77.04249629,3.866190618) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0131889595);(27.0234751,0.0841071727);(29.03912516,0.159989334);(32.97989603,15.80907411);(41.03912516,8.235143761);(44.97989603,0.3303063479);(46.9955461,1.053997388);(58.9955461,0.2265519691);(75.02684622,74.08764096) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0444146169);(27.0234751,0.2620974901);(29.03912516,0.2147423279);(32.97989603,12.02662994);(41.03912516,12.05907788);(44.97989603,2.589923569);(46.9955461,4.64659487);(58.9955461,0.4369689366);(75.02684622,67.71955037) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.1427036384);(27.0234751,0.4377999758);(29.03912516,0.1864940136);(32.97989603,83.17177391);(41.03912516,7.457585665);(44.97989603,0.4341733984);(46.9955461,0.1728379413);(58.9955461,2.673523851);(75.02684622,5.323107609) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (75.02739,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (75.02739,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044,30.26);(58.99609,23.17);(75.02739,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,40.08);(77.04195,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,63.39);(75.0263,36.25);(77.04195,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,45.74);(43.05423,100.0);(46.995,39.95);(61.01065,18.98) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common bean | Pulses and beans | Publications | Show | |
| Common pea | Pulses and beans | Publications | Show | |
| Leek | Vegetables, Onion-family | Publications | Show | |
| Onion | Vegetables, Onion-family | Publications | Show | |
| Potato | Vegetables, Tubers | 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