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CHEBI:6047 - isoprothiolane

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:
phospholipid biosynthesis inhibitor  Any compound that inhibits the biosynthesis of any phospholipid.
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
Applications:
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
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.
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
IsoprothiolaneKEGG COMPOUND
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
bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioateChemIDplus
Manual XrefsDatabases
C11111KEGG COMPOUND
HMDB0031779HMDB
isoprothiolaneAlan Wood's Pesticides
408PPDB
Registry NumbersSources
Reaxys:2128528Reaxys
CAS:50512-35-1KEGG COMPOUND
CAS:50512-35-1NIST Chemistry WebBook
CAS:50512-35-1ChemIDplus
Citations