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(S1)-Methoxy-3-heptanethiol

Common Name

(S1)-Methoxy-3-heptanethiol Description

(S1)-Methoxy-3-heptanethiol is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).(S1)-Methoxy-3-heptanethiol belongs to the family of Alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32380 ((S1)-Methoxy-3-heptanethiol)

Synonyms

Value Source 2-HeptoxyethanethiolHMDB

Chemical Formlia

C8H18OS Average Molecliar Weight

162.293 Monoisotopic Molecliar Weight

162.107835888 IUPAC Name

(3S)-1-methoxyheptane-3-thiol Traditional Name

(3S)-1-methoxyheptane-3-thiol CAS Registry Number

400052-49-5 SMILES

CCCC[C@H](S)CCOC

InChI Identifier

InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1

InChI Key

HRYCNFLXCKVTER-QMMMGPOBSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formlia ROR, where R and R are alkyl groups. Kingdom

Organic compounds Super Class

Organooxygen compounds Class

Ethers Sub Class

Dialkyl ethers Direct Parent

Dialkyl ethers Alternative Parents

  • Alkylthiols
  • Hydrocarbon derivatives

    • Substituents

  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organoslifur compound
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • 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 Solubility0.07 mg/mLALOGPS logP3.24ALOGPS logP2.47ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)10.05ChemAxon pKa (Strongest Basic)-4.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area9.23 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity48.39 m3·mol-1ChemAxon Polarizability20.17 Å3ChemAxon Number of Rings0ChemAxon 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

  • Membrane

    • 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

    FDB009799 KNApSAcK ID

    Not Available Chemspider ID

    21105935 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32380 Metagene Link

    HMDB32380 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Tirofiban

    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: 10987424