Furfuryl mercaptan
precursor
Showing entry for Furfuryl mercaptan
Identification
- PhytoHub ID
- PHUB002518
- Name
- Furfuryl mercaptan
- Systematic Name
- 2-Furanmethanethiol
- Synonyms
- 2-(Mercaptomethyl)furan
- 2-Furanmethanethiol
- 2-Furfuryl mercaptan
- CAS Number
- 98-02-2
- Average Mass
- 114.16
- Monoisotopic Mass
- 114.013935987
- Chemical Formula
- C5H6OS
- IUPAC Name
- Not Available
- InChI Key
- ZFFTZDQKIXPDAF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
- SMILES
SCC1=CC=CO1
- Structure
Structure for Furfuryl mercaptan
Calculated Properties
- Solubility (ALOGPS)
- 5.01e-01 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- 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
- Heteroaromatic compounds
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Heteroaromatic compounds
- Alternative Parent Names
- ["Alkylthiols", "Furans", "Hydrocarbon derivatives", "Organooxygen compounds", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkylthiol", "Aromatic heteromonocyclic compound", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Organosulfur 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