Tetrahydrothiophene
Showing entry for Tetrahydrothiophene
Identification
- PhytoHub ID
- PHUB002399
- Name
- Tetrahydrothiophene
- Systematic Name
- Thiolane
- Synonyms
- tetrahydrothiophene
- THT, thiophene
- CAS Number
- 110-01-0
- Average Mass
- 88.17
- Monoisotopic Mass
- 88.034671432
- Chemical Formula
- C4H8S
- IUPAC Name
- thiolane
- InChI Key
- RAOIDOHSFRTOEL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
- SMILES
C1CCSC1
- Structure
Structure for Tetrahydrothiophene
Calculated Properties
- Solubility (ALOGPS)
- 3.41e+00 g/l
- LogS (ALOGPS)
- -1.41
- LogP (ALOGPS)
- 1.78
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 26.531100000000002
- Polarizability
- 10.055396094968222
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 127
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Thiolanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Thiolanes
- Alternative Parent Names
- ["Dialkylthioethers", "Hydrocarbon derivatives"]
- External Descriptor Annotations
- ["a small molecule", "saturated organic heteromonocyclic parent", "tetrahydrothiophenes"]
- Substituent Names
- ["Aliphatic heteromonocyclic compound", "Dialkylthioether", "Hydrocarbon derivative", "Thioether", "Thiolane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.01510062,1.465178625);(27.02292522,7.989950366);(28.03074982,4.617403551);(41.03857442,5.24400463);(42.04639902,5.908055592);(44.97934602,6.343062779);(45.98717062,4.124253419);(46.99499522,1.496882375);(55.05422362,4.214193285);(58.99499522,3.959779345);(60.00281982,5.696578696);(61.01064442,3.809454411);(63.02629362,2.007688301);(73.01064442,2.725835558);(87.02629362,2.391858099);(88.03411822,18.91735012) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,1.465178625);(27.02292522,7.989950366);(28.03074982,4.617403551);(41.03857442,5.24400463);(42.04639902,5.908055592);(44.97934602,6.343062779);(45.98717062,4.124253419);(46.99499522,1.496882375);(55.05422362,4.214193285);(58.99499522,3.959779345);(60.00281982,5.696578696);(61.01064442,3.809454411);(63.02629362,2.007688301);(73.01064442,2.725835558);(87.02629362,2.391858099);(88.03411822,18.91735012) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.7630352621);(29.03912516,0.0017344051);(34.9955461,0.5268990649);(41.03912516,0.0521670209);(43.05477522,0.0482786857);(46.9955461,0.1227473927);(49.01119616,0.0356523129);(55.05477522,0.469655135);(58.9955461,0.0023504732);(61.01119616,0.0079855747);(63.02684622,0.1073590446);(73.01119616,0.1255945878);(89.04249629,97.73654104) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.2184993389);(29.03912516,0.0198365042);(34.9955461,0.0794742723);(41.03912516,1.318408961);(43.05477522,3.665481664);(46.9955461,0.095392358);(49.01119616,0.0445597881);(55.05477522,2.227348428);(58.9955461,0.8044704589);(61.01119616,0.9479897384);(63.02684622,0.8225185073);(73.01119616,1.896447207);(89.04249629,87.85957277) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,33.24684699);(29.03912516,0.4322735912);(34.9955461,1.782931491);(41.03912516,15.42073072);(43.05477522,7.518928883);(46.9955461,1.581693458);(49.01119616,0.2149334174);(55.05477522,10.88358314);(58.9955461,0.2007452505);(61.01119616,0.3431339119);(63.02684622,1.848833161);(73.01119616,6.603618661);(89.04249629,19.92174733) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1360079069);(25.00782503,0.028310518);(27.0234751,0.1547450861);(29.03912516,0.0011773062);(32.97989603,0.3670010815);(39.0234751,0.0350255442);(41.03912516,0.5597485853);(44.97989603,0.1964799454);(46.9955461,0.0044306379);(53.03912516,2.306113452);(56.97989603,0.0859116995);(58.9955461,1.847311946);(61.01119616,1.518602649);(70.9955461,0.4373310872);(87.02684622,92.32180255) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2886312497);(25.00782503,0.2700973012);(27.0234751,1.00517181);(29.03912516,0.0930245057);(32.97989603,4.17993031);(39.0234751,2.632849347);(41.03912516,11.80889737);(44.97989603,2.240599207);(46.9955461,0.0679462805);(53.03912516,1.067697907);(56.97989603,1.122016768);(58.9955461,0.9097816207);(61.01119616,4.708465146);(70.9955461,1.110615539);(87.02684622,68.49427564) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.3478680484);(25.00782503,9.599440741);(27.0234751,6.104307587);(29.03912516,2.053280633);(32.97989603,10.9844459);(39.0234751,5.274460386);(41.03912516,7.905658728);(44.97989603,4.201073719);(46.9955461,0.4200752374);(53.03912516,3.020271741);(56.97989603,5.958120552);(58.9955461,27.96668664);(61.01119616,4.37521332);(70.9955461,7.996777639);(87.02684622,3.79231913) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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