Record Information
Version1.0
Creation date2010-04-08 22:08:05 UTC
Update date2015-07-20 22:22:33 UTC
Primary IDFDB008453
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDithianon
DescriptionDithianon, also known as delan or DTA, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Dithianon is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number3347-22-6
Structure
Thumb
Synonyms
SynonymSource
1,4-Dithiaanthraquinone-2,3-dinitrileChEBI
2,3-Dicarbonitrilo-1,4-diathiaanthrachinonChEBI
2,3-Dicyano-1,4-dithia-anthraquinoneChEBI
2,3-Dinitrilo-1,4-dithia-9,10-anthraquinoneChEBI
2,3-Dinitrilo-1,4-dithia-anthraquinoneChEBI
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrileChEBI
DelanChEBI
DithianoneChEBI
1, 4-Dithiaanthraquinone-2,3-dinitrileHMDB
1,4-Dithiaanthraquinone-2,3-dicarbonitrileHMDB
2,3-Dicyano-1, 4-dithiaanthraquinoneHMDB
2,3-Dicyano-1,4-dithiaanthraquinoneHMDB
2,3-Dinitrilo-1,4-dithiaanthraquinoneHMDB
2,3-Dinitrilo-1,4-dithioanthrachinonHMDB
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile, 9ciHMDB
Delan (fungicide)HMDB
Delan WPHMDB
Delan-colHMDB
DTAHMDB
MerkdelanHMDB
Stauffer MV-119aHMDB
ThynonHMDB
2, 3-Dinitrilo-1,4-dithioanthrachinon (GERMAN)biospider
2,3-Dicarbonitrilo-1, 4-diathiaanthrachinon (GERMAN)biospider
2,3-dinitrilo-1,4-dithia-9,10-anthraquinonebiospider
5,10-dihydro-5,10-Dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrileChEBI
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile, 9CIdb_source
Dithianon [bsi:iso]biospider
Stauffer MV-119Abiospider
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.78ALOGPS
logP2.07ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.95 m³·mol⁻¹ChemAxon
Polarizability28.49 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H4N2O2S2
IUPAC name5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
InChI IdentifierInChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
InChI KeyPYZSVQVRHDXQSL-UHFFFAOYSA-N
Isomeric SMILESO=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)C2=CC=CC=C12
Average Molecular Weight296.324
Monoisotopic Molecular Weight295.971418762
Classification
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.75%; H 1.36%; N 9.45%; O 10.80%; S 21.64%DFC
Melting PointMp 225°DFC
Boiling PointNot Available
Experimental Water SolubilitypH 7]
Experimental logP2.84HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2190000000-8a7b1b7ccc6daf025528View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-254ad508ab6bf768be5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-254ad508ab6bf768be5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9020000000-15e81b644b367e6262e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-96f892822cb96918d93cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-a191f8792b4866791eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0090000000-0e8e892f8affebd6ccbeView in MoNA
ChemSpider ID17724
ChEMBL IDCHEMBL2228641
KEGG Compound IDC18574
Pubchem Compound ID18771
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31780
CRC / DFC (Dictionary of Food Compounds) IDDKZ66-P:DKZ66-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference