metabolite

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
Similar Structures

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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-17ca9339f49d221e25ee2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-348b0ebfdd795a2a2f5c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004u-9000000000-6b6f2bfe470a37b9cae92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-56e06d19b9b8da13872e2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-71badb789afd1ade3e6f2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0dfab71093d4bcb900142016-08-04View Spectrum

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

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