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CHEBI:6047 - isoprothiolane

Default Structure
ChEBI IDCHEBI:6047
ChEBI Nameisoprothiolane
Stars
DefinitionA malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale.
Last Modified9 March 2018
DownloadsMolfile
FormulaC12H18O4S2
Net Charge0
Average Mass290.406
Monoisotopic Mass290.06465
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
InChIInChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChIKeyUFHLMYOGRXOCSL-UHFFFAOYSA-N
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
phospholipid biosynthesis inhibitor  Any compound that inhibits the biosynthesis of any phospholipid.
Applications:
insecticide  Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
ChEBI Ontology
Outgoing Relation(s)
isoprothiolane (CHEBI:6047) has functional parent malonic acid (CHEBI:30794)
isoprothiolane (CHEBI:6047) has parent hydride 1,3-dithiolane (CHEBI:38079)
isoprothiolane (CHEBI:6047) has role antifungal agrochemical (CHEBI:86328)
isoprothiolane (CHEBI:6047) has role environmental contaminant (CHEBI:78298)
isoprothiolane (CHEBI:6047) has role insecticide (CHEBI:24852)
isoprothiolane (CHEBI:6047) has role phospholipid biosynthesis inhibitor (CHEBI:83741)
isoprothiolane (CHEBI:6047) is a dithiolanes (CHEBI:39192)
isoprothiolane (CHEBI:6047) is a isopropyl ester (CHEBI:35725)
isoprothiolane (CHEBI:6047) is a malonate ester (CHEBI:38083)
Incoming Relation(s)
isoprothiolane sulfoxide (CHEBI:6048) has functional parent isoprothiolane (CHEBI:6047)
IUPAC Name 
di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate
Synonyms  Source
bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioateChemIDplus
diisopropyl 1,3-dithiolan-2-ylidenemalonateIUPAC
di-isopropyl 1,3-dithiolane-2-ylidenemalonateNIST Chemistry WebBook
diisopropyl 2-(1,3-dithiolan-2-ylidene)malonateNIST Chemistry WebBook
IsoprothiolaneKEGG COMPOUND
Manual XrefsDatabases
408PPDB
C11111KEGG COMPOUND
HMDB0031779HMDB
isoprothiolaneAlan Wood's Pesticides
Registry NumbersSources
Reaxys:2128528Reaxys
CAS:50512-35-1ChemIDplus
CAS:50512-35-1NIST Chemistry WebBook
CAS:50512-35-1KEGG COMPOUND
Citations