isoprothiolane (CHEBI:6047)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	isoprothiolane

ChEBI ID	CHEBI:6047

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C12H18O4S2

Net Charge

Average Mass

290.40092

Monoisotopic Mass

290.06465

InChI

InChI=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

InChIKey

UFHLMYOGRXOCSL-UHFFFAOYSA-N

SMILES

CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1

Roles Classification
Chemical Role(s):	environmental contaminant Any minor or unwanted substance introduced into the environment that can have undesired effects.

Biological Role(s):	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.

Application(s):	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	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	isoprothiolane sulfoxide (CHEBI:6048) has functional parent isoprothiolane (CHEBI:6047)

IUPAC Name

di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate

Synonyms	Sources
bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate	ChemIDplus
di-isopropyl 1,3-dithiolane-2-ylidenemalonate	NIST Chemistry WebBook
diisopropyl 1,3-dithiolan-2-ylidenemalonate	IUPAC
diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate	NIST Chemistry WebBook
Isoprothiolane	KEGG COMPOUND

Last Modified

09 March 2018