Propane-2-thiol
precursor
Showing entry for Propane-2-thiol
Identification
- PhytoHub ID
- PHUB000763
- Name
- Propane-2-thiol
- Systematic Name
- Not Available
- Synonyms
- 2-Mercaptopropane
- Isopropyl mercaptan
- CAS Number
- Not Available
- Average Mass
- 76.16
- Monoisotopic Mass
- 76.034671432
- Chemical Formula
- C3H8S
- IUPAC Name
- propane-2-thiol
- InChI Key
- KJRCEJOSASVSRA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
- SMILES
CC(C)S
- Structure
Structure for Propane-2-thiol
Calculated Properties
- Solubility (ALOGPS)
- 4.54e+00 g/l
- LogS (ALOGPS)
- -1.22
- LogP (ALOGPS)
- 1.69
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 23.506500000000003
- Polarizability
- 9.075499828433689
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 10.122805485332867
- 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 | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (15.02292522,0.7077342049);(17.03857442,0.5093788658);(26.01510062,0.7505070484);(27.02292522,7.762556244);(28.02633821,0.1772804896);(33.98717062,0.4385667953);(34.99499522,0.4584781668);(35.98296716,0.0194323915);(36.99079204,0.020315205);(41.03857442,2.100845101);(42.04199366,0.0721259251);(42.04639902,13.89305627);(43.0498307,0.4790587685);(43.05422362,37.48544836);(44.05766763,1.29819258);(44.97934602,0.3678851637);(58.99499522,0.1562229275);(60.00281982,2.169018749);(61.00521744,0.0669814647);(61.01064442,8.642887297);(61.99867923,0.0967963241);(62.0130608,0.268197617);(63.00650516,0.3857442774);(74.01846902,0.4455113254);(75.02629362,2.435605612);(76.01440813,0.0200413746);(76.02898442,0.1035740864);(76.03411822,17.06301294);(77.02223457,0.1095814625);(77.03682163,0.7281641652);(78.03006102,0.7677987918) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,7.718839257);(42.04639902,13.88119992);(43.05422362,37.45345825);(61.01064442,8.543068564);(75.02629362,2.433527065);(76.03411822,17.04845136) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,7.718839257);(42.04639902,13.88119992);(43.05422362,37.45345825);(61.01064442,8.543068564);(75.02629362,2.433527065);(76.03411822,17.04845136) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.3440510475);(27.0234751,0.0182778184);(34.9955461,2.520037708);(43.05477522,10.97872763);(61.01119616,0.1821833276);(77.04249629,85.95672247) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0236861866);(27.0234751,0.0965641483);(34.9955461,0.5043809813);(43.05477522,11.28453014);(61.01119616,1.162229074);(77.04249629,86.92860947) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.3713993722);(27.0234751,5.068411768);(34.9955461,1.58761016);(43.05477522,84.06304484);(61.01119616,1.706554848);(77.04249629,7.202979007) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0055518748);(32.97989603,15.34457117);(41.03912516,2.545940903);(58.9955461,0.1862315402);(75.02684622,81.91770451) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0771040165);(32.97989603,4.716314246);(41.03912516,7.602067531);(58.9955461,1.408988198);(75.02684622,86.19552601) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.1247523693);(32.97989603,55.28029288);(41.03912516,9.460776027);(58.9955461,1.941435508);(75.02684622,33.19274321) | |
| 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 | (32.98044,28.37);(58.99609,21.86);(75.02739,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,62.9);(77.04195,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,56.58);(77.04195,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,41.82);(43.05423,100.0);(61.01065,57.92);(75.0263,25.37) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| 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