| Common Name |
Isoprothiolane
| Description |
Isoprothiolane is an Agriclitural fungicide for rice cropsIsoprothiolane belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB31779 (Isoprothiolane)
| Synonyms |
| Value |
Source |
Bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioateChEBI
Di-isopropyl 1,3-dithiolane-2-ylidenemalonateChEBI
Diisopropyl 1,3-dithiolan-2-ylidenemalonateChEBI
Diisopropyl 2-(1,3-dithiolan-2-ylidene)malonateChEBI
Bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioic acidGenerator
Di-isopropyl 1,3-dithiolane-2-ylidenemalonic acidGenerator
Diisopropyl 1,3-dithiolan-2-ylidenemalonic acidGenerator
Diisopropyl 2-(1,3-dithiolan-2-ylidene)malonic acidGenerator
Bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate, 9ciHMDB
Di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonateHMDB
FudiolanHMDB
Fuji 1HMDB
Fuji-oneHMDB
FujioneHMDB
IPTHMDB
Ipt (pesticide)HMDB
FudzivanMeSH
| Chemical Formlia |
C12H18O4S2
| Average Molecliar Weight |
290.399
| Monoisotopic Molecliar Weight |
290.064650444
| IUPAC Name |
1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioate
| Traditional Name |
fuji 1
| CAS Registry Number |
50512-35-1
| SMILES |
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
| InChI Identifier |
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
| InChI Key |
UFHLMYOGRXOCSL-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Dicarboxylic acids and derivatives
| Alternative Parents |
Vinylogous thioesters
Enoate esters
1,3-dithiolanes
Ketene acetals
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Vinylogous thioester
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,3-dithiolane
Dithiolane
Ketene acetal or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
dithiolanes (CHEBI:6047 )
malonate ester (CHEBI:6047 )
Pesticides (C11111 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Agriclitural Chemical
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point50 – 54.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.054 mg/mL at 25 °CNot Available
LogP2.88Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.094 mg/mLALOGPS
logP3.15ALOGPS
logP3.22ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity84.49 m3·mol-1ChemAxon
Polarizability30.32 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-ITFT , positivesplash10-001i-0190000000-345caa519a04634a9337View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB008452
| KNApSAcK ID |
Not Available
| Chemspider ID |
36283
| KEGG Compound ID |
C11111
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31779
| Metagene Link |
HMDB31779
| METLIN ID |
Not Available
| PubChem Compound |
39681
| PDB ID |
Not Available
| ChEBI ID |
6047
Product: ESI-09
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 12429586