Sulfoxide
PubChem CID: 8442
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| Compound Synonyms | Sulfoxide, PIPERONYL SULFOXIDE, Sulfoxyl, 120-62-7, Sulphoxide, Sulfox-cide, Sulfocide, Isosafrole n-octylsulfoxide, n-Octylisosafrole sulfoxide, n-Octylsulfoxide of isosafrole, Isosafrole octyl sulfoxide, Isosafrole, octyl sulfoxide, Sulfoxide (synergist), Caswell No. 615, Isofrol-n-octyl sulfoxide, Piperonyl sulfoxide (insecticide), Piperonyl sulfoxide (VAN), NCI-C02824, CCRIS 523, n-Octyl sulfoxide of isosafrole, ENT 16,634, HSDB 1746, UNII-WOR3CS513R, NSC 8400, 5-(2-octylsulfinylpropyl)-1,3-benzodioxole, EINECS 204-412-3, 5-[2-(Octylsulfinyl)propyl]-1,3-benzodioxole, 1-Methyl-2-(3,4-methylenedioxyphenyl)ethyl octyl sulfoxide, EPA Pesticide Chemical Code 057101, 1,3-Benzodioxole, 5-[2-(octylsulfinyl)propyl]-, DTXSID1021168, AI3-16634, SULFOXIDE [MI], 5-(2-(Octylsulfinyl)propyl)-1,3-benzodioxole, 2-(1,3-Benzodioxol-5-yl)ethyl octyl sulfoxide, 1,3-Benzodioxole, 5-(2-(octylsulfinyl)propyl)-, WOR3CS513R, 1,2-(Methylenedioxy)-4-(2-(octylsulfinyl)propyl)benzene, DTXCID301168, Benzene, 1,2-(methylenedioxy)-4-(2-(octylsulfinyl)propyl)-, CHEBI:82267, NSC-8400, 1-(2,3-Methylendioxyfenyl)-2-(oktylsufinyl)propan, 1,2-(Methylenedioxy)-4-[2-(octylsulfinyl)propyl]benzene, 1,2-Methoxylenedioxy-4-(2-(octylsulfinyl)propyl)-benzene, 1,2-Methoxylenedioxy-4-[2-(octylsulfinyl)propyl]benzene, 1,2-Methylenedioxy-4-(2-(octylsulfinyl)propyl)benzene, Sulfoxide, .alpha.-methyl-3,4-(methylenedioxy)phenethyl octyl, 1,2-Methoxylenedioxy-4-(2-(octylsulfinyl)propyl)benzene, 1,2-Methylenedioxy-4-[2-(octylsulfinyl)propyl]benzene, 5-(2-(Octane-1-sulphinyl)propyl)-2H-1,3-benzodioxole, 5-[2-(Octane-1-sulphinyl)propyl]-2H-1,3-benzodioxole, 1,2-Methoxylenedioxy-4-[2-(octylsulfinyl)propyl]-benzene, Piperonyl sulfoxide (insecticide) (VAN), Sulfoxcide, Benzene, 1,2-(methylenedioxy)-4-[2-(octylsulfinyl)propyl]-, S-oxides, 1-(3,4-Methylenedioxyphenyl)isopropyl octyl sulphoxide, Isofrolnoctyl sulfoxide, 1-(2,3-Methylendioxyfenyl)-2-(oktylsufinyl)propan [Czech], Sulfoxide, alpha-methyl-3,4-(methylenedioxy)phenethyl octyl, Isosafrole noctylsulfoxide, nOctylisosafrole sulfoxide, SCHEMBL2716, nOctylsulfoxide of isosafrole, nOctyl sulfoxide of isosafrole, CHEMBL3184866, n-Octyl sulphoxide of isosafrole, CHEBI:22063, alpha-methyl-3,4-(methylenedioxy)phenethyl octyl sulfoxide, NSC8400, 1, 5-[2-(octylsulfinyl)propyl]-, Tox21_200395, NCGC00248590-01, NCGC00257949-01, 5(2(Octylsulfinyl)propyl)1,3benzodioxole, CAS-120-62-7, Sulfoxide,4-(methylenedioxy)phenethyl octyl, 1,3Benzodioxole, 5(2(octylsulfinyl)propyl), NS00021566, 1(2,3Methylendioxyfenyl)2(oktylsufinyl)propan, C19147, WLN: T56 BO DO CHJ G1Y1 & SO & 8, 5-(2-(octylsulfinyl)propyl)benzo[d][1,3]dioxole, 1,2(Methylenedioxy)4(2(octylsulfinyl)propyl)benzene, 1,2Methoxylenedioxy4(2(octylsulfinyl)propyl)benzene, 1Methyl2(3,4methylenedioxyphenyl)ethyl octyl sulfoxide, Q27155850, Benzene, 1,2(methylenedioxy)4(2(octylsulfinyl)propyl), Sulfoxide, alphamethyl3,4(methylenedioxy)phenethyl octyl, 2-(1,3-Benzodioxol-5-yl)-1-methylethyl octyl sulfoxide #, Benzene,2-(methylenedioxy)-4-[2-(octylsulfinyl)propyl]-, 1,2-METHOXYLENEDIOXY-4-(2-(OCTYLSULFINYL)PROPYL)-BENZENE [HSDB], 204-412-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCCCCCCCS=O)CCcccccc6)OCO5)))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(2-octylsulfinylpropyl)-1,3-benzodioxole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O3S |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | ATTZFSUZZUNHBP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | sulphoxide |
| Esol Class | Moderately soluble |
| Functional Groups | CS(C)=O, c1cOCO1 |
| Compound Name | Sulfoxide |
| Exact Mass | 324.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.176 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3 |
| Smiles | CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150