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(E)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulfate

PubChem CID: 10977885

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Compound Synonyms (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate, (E)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulfate, (e)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulphate, (e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphate, (e)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulfuric acid, (e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfuric acid, prop-2-enyl ((E)-3-prop-2-enylsulfanylprop-2-enyl) sulfate, prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate, (e)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulphuric acid, (e)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulphuric acid, CHEBI:174286, prop-2-enyl [(E)-3-prop-2-enylsulanylprop-2-enyl] sulate, Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphate, Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfuric acid, Prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulphanyl)prop-2-en-1-yl sulphuric acid
Topological Polar Surface Area 86.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Description Constituent of garlic (Allium sativum). (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate is found in garlic and onion-family vegetables.
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate
Prediction Hob 1.0
Xlogp 1.8
Molecular Formula C9H14O4S2
Prediction Swissadme 0.0
Inchi Key LRKSHTQJEZSHGG-WEVVVXLNSA-N
Fcsp3 0.3333333333333333
Logs -3.005
Rotatable Bond Count 9.0
Logd 1.706
Compound Name (E)-2-Propenyl (3-(2-propenylthio)-2-propenyl) sulfate
Prediction Hob Swissadme 0.0
Exact Mass 250.033
Formal Charge 0.0
Monoisotopic Mass 250.033
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 250.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -1.9258141999999998
Inchi InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
Smiles C=CCOS(=O)(=O)OC/C=C/SCC=C
Nring 0.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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