S-Propyl 1-propanesulfinothioate

Common Name

S-Propyl 1-propaneslifinothioate Description

S-Propyl 1-propaneslifinothioate is found in onion-family vegetables. S-Propyl 1-propaneslifinothioate is isolated from onions, garlic and other alliumsS-Propyl 1-propaneslifinothioate belongs to the family of Organic Dislifides. These are organic compounds containing a linked pair of slifur atoms. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB34394 (S-Propyl 1-propaneslifinothioate)

Synonyms

Value Source 1-Propaneslifinothioic acid, S-propyl esterChEBI Dipropyl thioslifinateChEBI Propyl propanethioslifinateChEBI Propyl propylthioslifinateChEBI S-Propyl propane-1-thioslifinateChEBI 1-Propaneslifinothioate, S-propyl esterGenerator 1-Propanesliphinothioate, S-propyl esterGenerator 1-Propanesliphinothioic acid, S-propyl esterGenerator S-Propyl 1-propaneslifinothioic acidGenerator S-Propyl 1-propanesliphinothioateGenerator S-Propyl 1-propanesliphinothioic acidGenerator Dipropyl thioslifinic acidGenerator Dipropyl thiosliphinateGenerator Dipropyl thiosliphinic acidGenerator Propyl propanethioslifinic acidGenerator Propyl propanethiosliphinateGenerator Propyl propanethiosliphinic acidGenerator Propyl propylthioslifinic acidGenerator Propyl propylthiosliphinateGenerator Propyl propylthiosliphinic acidGenerator S-Propyl propane-1-thioslifinic acidGenerator S-Propyl propane-1-thiosliphinateGenerator S-Propyl propane-1-thiosliphinic acidGenerator O-BenzoylthiamineHMDB S-Propyl 1-propaneslifinothioate, 9ciHMDB

Chemical Formlia

C6H14OS2 Average Molecliar Weight

166.305 Monoisotopic Molecliar Weight

166.04860645 IUPAC Name

1-[(propane-1-slifinyl)slifanyl]propane Traditional Name

1-[(propane-1-slifinyl)slifanyl]propane CAS Registry Number

1948-52-3 SMILES

CCCSS(=O)CCC

InChI Identifier

InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3

InChI Key

XPRZAEWSYWTDSQ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as thioslifinic acid esters. These are organic compounds containing an ester of thioslifinic acid with the general structure RS(=S)OR (R, R=alkyl, aryl). Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Thioslifinic acid esters Direct Parent

Thioslifinic acid esters Alternative Parents

  • Slifinyl compounds
  • Slifenyl compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Thioslifinic acid ester
  • Slifenyl compound
  • Slifinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organoslifur compound
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food
  • Biofunction

  • Nutrient
  • 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 Solubility20 mg/mLNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility9.19 mg/mLALOGPS logP1.61ALOGPS logP2.16ChemAxon logS-1.3ALOGPS pKa (Strongest Basic)-5.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity45.15 m3·mol-1ChemAxon Polarizability18.65 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

  • 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

    FDB012782 KNApSAcK ID

    Not Available Chemspider ID

    67333 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34394 Metagene Link

    HMDB34394 METLIN ID

    Not Available PubChem Compound

    74761 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Dye 937

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 21836025