Kahweofuran
precursor
Showing entry for Kahweofuran
Identification
- PhytoHub ID
- PHUB002522
- Name
- Kahweofuran
- Systematic Name
- Not Available
- Synonyms
- 2,3-Dihydro-6-methylthieno[2,3-c]furan
- 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene
- CAS Number
- 26693-24-3
- Average Mass
- 140.2
- Monoisotopic Mass
- 140.029586052
- Chemical Formula
- C7H8OS
- IUPAC Name
- Not Available
- InChI Key
- WQOKVCDOEDFSAJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3
- SMILES
CC1=C2SCCC2=CO1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.91e-01 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- 2.30
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 13.14
- Refractivity
- 39.8388
- Polarizability
- 14.834572979456029
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -2.705758759069871
- 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
- Thioethers
- Super-class
- Organosulfur compounds
- Sub-class
- Aryl thioethers
- Direct Parent Name
- Aryl thioethers
- Alternative Parent Names
- ["Alkylarylthioethers", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organooxygen compounds", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkylarylthioether", "Aromatic heteropolycyclic compound", "Aryl thioether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle"]
Spectra from Online Resources
No spectra information available
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