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(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone

Common Name

(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone Description

(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).(+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone belongs to the family of Furans. These are compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32401 ((+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone)

Synonyms

Not Available Chemical Formlia

C9H12O2S Average Molecliar Weight

184.255 Monoisotopic Molecliar Weight

184.055800318 IUPAC Name

3-[(2-methylfuran-3-yl)slifanyl]butan-2-one Traditional Name

3-[(2-methylfuran-3-yl)slifanyl]butan-2-one CAS Registry Number

61295-44-1 SMILES

CC(SC1=C(C)OC=C1)C(C)=O

InChI Identifier

InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3

InChI Key

AOEYNSLUBHRZPA-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as alkylarylthioethers. These are organoslifur compounds containing a thioether group that is substituted by an alkyl and an aryl group. Kingdom

Organic compounds Super Class

Organoslifur compounds Class

Thioethers Sub Class

Alkylarylthioethers Direct Parent

Alkylarylthioethers Alternative Parents

  • Heteroaromatic compounds
  • Furans
  • Ketones
  • Slifenyl compounds
  • Oxacyclic compounds
  • Hydrocarbon derivatives

    • Substituents

  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Slifenyl compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.13 mg/mLALOGPS logP2.28ALOGPS logP2.01ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)18.63ChemAxon pKa (Strongest Basic)-2.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area30.21 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity50.76 m3·mol-1ChemAxon Polarizability19.4 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009835 KNApSAcK ID

    Not Available Chemspider ID

    15528527 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32401 Metagene Link

    HMDB32401 METLIN ID

    Not Available PubChem Compound

    12980878 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Cysteamine

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 16218955