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1,3-Dithiane (FDB008046)

Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2020-02-24 19:10:48 UTC
Primary IDFDB008046
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Dithiane
Description1,3-Dithiane, also known as dithiane-1,3 or m-dithiane, belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. 1,3-Dithiane is an alliaceous and roasted tasting compound. 1,3-Dithiane is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 1,3-Dithiane has also been detected, but not quantified in, several different foods, such as onion-family vegetables, welsh onions (Allium fistulosum), green onion, garden onion (var.), and garden onions (Allium cepa). This could make 1,3-dithiane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,3-Dithiane.
CAS Number505-23-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP1.58ALOGPS
logP1.5ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34 m³·mol⁻¹ChemAxon
Polarizability12.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8S2
IUPAC name1,3-dithiane
InChI IdentifierInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChI KeyWQADWIOXOXRPLN-UHFFFAOYSA-N
Isomeric SMILESC1CSCSC1
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
Classification
Description Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithianes
Sub ClassNot Available
Direct ParentDithianes
Alternative Parents
Substituents
  • 1,3-dithiane
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.96%; H 6.71%; S 53.34%DFC
Melting PointMp 54°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,3-Dithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9100000000-dacbe535697403557803Spectrum
Predicted GC-MS1,3-Dithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-cdb9343612b598c4b21a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9200000000-92e7461dacc7b4461e872015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-534d44f8a83e1f9a5d832015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9300000000-7114756b0ee71b7e4ade2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-f92e4d4f533cf6199bf42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9000000000-96b1eb41edf0e867d8082015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-32521afe640ff743a0982021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-4900000000-fd6fc020260f8f5db3072021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-74b936565a210812f4502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c08ad45f468b2367fa172021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022i-9200000000-ebf741fd3c608a3f558a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-8c02da8f5d5b26294be72021-09-24View Spectrum
NMRNot Available
ChemSpider ID10019
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10451
Pubchem Substance IDNot Available
ChEBI ID47845
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31473
CRC / DFC (Dictionary of Food Compounds) IDDBJ69-F:DBJ69-F
EAFUS IDNot Available
Dr. Duke ID1,3-DITHIANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1147821
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
Flavours
FlavorCitations
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).