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Propanethial S-oxide, (1Z)-

PubChem CID: 441491

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Compound Synonyms Propanethial S-oxide, 1-sulfinylpropane, Thiopropanal S-oxide, Z-Propanethial S-oxide, 32157-29-2, E-Propanethial S-oxide, Propanethial S-oxide Z-isomer, Propanethial S-oxide, Z-, Propanethial S-oxide E-isomer, Propanethial, S-oxide, (1Z)-, Syn-Propanethial-S-oxide, (z)-propanethial s-oxide, UNII-OI55X42ZZH, lachrymatory factor, OI55X42ZZH, Propanethial S-oxide, (1E)-, Propanethial, S-oxide, (1E)-, cis-propanethial S-oxide, syn-propanethial S-oxide, TLN93NUR7S, PROPANETHIAL S-OXIDE, (1Z)-, (1Z)-propanethial S-oxide, (Z)-propylidenesulfoniumolate, 70565-74-1, CHEBI:183657, Thial-1-Propene-1-thiol S-oxide, (Z)-(propylidenesulfaniumyl)oxidanide, (Z)-propylidene-lambda(4)-sulfanone, 74635-27-1, (Z)-propylidene-lambda(4)-sulfanyliumolate, UNII-TLN93NUR7S, UNII-94Z73U61UH, 1-sulfinyl-propane, thiopropanal-s-oxide, Thiopropanal sulfoxide, 1-sulfinylidenepropane, Propanethial, S-oxide, anti-propanethial S-oxide, (E)-propanethial S-oxide, trans-propanethial S-oxide, (1E)-propanethial S-oxide, (E)-propylidenesulfoniumolate, CHEBI:8475, DTXSID50954029, BAZSXBOAXJLRNH-UHFFFAOYSA-N, CHEBI:183658, 94Z73U61UH, PROPANETHIAL S-OXIDE Z-FORM, (E)-propylidene-lambda(4)-sulfanone, (E)-(propylidenesulfaniumyl)oxidanide, PROPANETHIAL S-OXIDE Z-FORM [MI], (E)-propylidene-lambda(4)-sulfanyliumolate, NS00093831, C08389, Q3044968, InChI=1/C3H6OS/c1-2-3-5-4/h3H,2H2,1H
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 18.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCC=S=O
Heavy Atom Count 5.0
Classyfire Class Thiocarbonyl compounds
Description Lachrymatory factor of onion (Allium cepa). Thial-1-Propene-1-thiol S-oxide is found in garden onion and onion-family vegetables.
Classyfire Subclass Thioaldehydes
Isotope Atom Count 0.0
Molecular Complexity 53.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-sulfinylpropane
Prediction Hob 1.0
Class Thiocarbonyl compounds
Veber Rule True
Classyfire Superclass Organosulfur compounds
Xlogp 0.2
Superclass Organosulfur compounds
Subclass Thioaldehydes
Gsk 4 400 Rule True
Molecular Formula C3H6OS
Prediction Swissadme 0.0
Inchi Key BAZSXBOAXJLRNH-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.821
Rotatable Bond Count 1.0
Logd 0.915
Synonyms Thiopropanal S-oxide, Propanethial S-oxide, e-propanethial s-oxide, thiopropanal-s-oxide, z-propanethial s-oxide
Substituent Name Thioaldehyde-s-oxide, Sulfinyl compound, Sulfine, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC=S=O
Compound Name Propanethial S-oxide, (1Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 90.0139
Formal Charge 0.0
Monoisotopic Mass 90.0139
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 90.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -0.4400114
Inchi InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
Smiles CCC=S=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Thioaldehyde s-oxides
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:ISBN:9788172360481
  • 5. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
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  • 19. Outgoing r'ship FOUND_IN to/from Allium Rhabdotum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Reference:
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  • 34. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
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  • 47. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 58. Outgoing r'ship FOUND_IN to/from Stephania Dinklagei (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 66. Outgoing r'ship FOUND_IN to/from Stephania Hispidula (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Stephania Longa (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Stephania Pierrei (Plant) Rel Props:Reference:
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  • 72. Outgoing r'ship FOUND_IN to/from Stephania Succifera (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Stephania Sutchuenensis (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Stephania Viridiflavens (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Stephania Wightii (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Torreya Nucifera (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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