2-(sulfanylmethyl)isoindole-1,3-dione (CED0226746)

Record Information
Version1.0
Creation Date2026-08-25 20:09:52 UTC
Update Date2026-08-25 20:09:52 UTC
Accession NumberCHEM269714
Identification
Common Name2-(sulfanylmethyl)isoindole-1,3-dione
ClassSmall Molecule
Description
2-(sulfanylmethyl)isoindole-1,3-dione belongs to the isoindolines, a subclass of isoindoles and derivatives within the organic compounds. This organoheterocyclic compound has the formula C9H7NO2S and an average molecular weight of 193.22 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H7NO2S
Average Molecular Mass193.220 g/mol
Monoisotopic Mass193.020 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H7NO2S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-13/h1-4,13H,5H2
InChI KeyKOITVPOIFJTHPW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1286.0Log mg/kg[720:2300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure17-beta-hydroxysteroid-dehydrogenaseO93874Cochliobolus lunatusPredicted (SEA)0.389246
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)6.22794
Diacylglycerol acyltransferase/mycolyltransferase Ag85C structureClick to view 3D structureDiacylglycerol acyltransferase/mycolyltransferase Ag85CP9WQN9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.467095
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)57.842
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)73.1783
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)42.0386
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)91.395
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)112.881
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)19.4623
Click to view 3D structureButyrylcholinesteraseQ9JKC1Rattus norvegicusPredicted (SEA)23.1212
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)106.887
Aldehyde dehydrogenase 1A1 structureClick to view 3D structureAldehyde dehydrogenase 1A1P00352HumansPredicted (SEA)3.97031
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)324.943
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)48.033
Aldehyde dehydrogenase, dimeric NADP-preferring structureClick to view 3D structureAldehyde dehydrogenase, dimeric NADP-preferringP30838HumansPredicted (SEA)1.24559
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)87.7361
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)7.16213
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)22.187
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)298.863
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)10.4318
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)346.74
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)5.76084
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)396.642
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)19.8516
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)37.2119
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available