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

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81. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:

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Propanethial S-oxide, (1Z)-

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Phytochemical Properties

Associated Connections 81

Plant Connections 81