Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2018-01-23 19:00:30 UTC
Primary IDFDB008047
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Dithiane
Description1,4-Dithiane, also known as p-dithiane or fema 3831, 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. 1,4-Dithiane is possibly neutral. 1,4-Dithiane is a fishy, garlic, and onion tasting compound. 1,4-Dithiane has been detected, but not quantified in, garden tomato. This could make 1,4-dithiane a potential biomarker for the consumption of these foods.
CAS Number505-29-3
Structure
Thumb
Synonyms
SynonymSource
1,4-DithiacyclohexaneChEBI
1,4-DithianChEBI
Diethylene disulfideChEBI
p-DithianeChEBI
Para-dithianeChEBI
Tetrahydro-1,4-dithiinChEBI
Diethylene disulphideGenerator
FEMA 3831HMDB
p-DithaneHMDB
p-Dithiane, 8ciHMDB
Tetrahydro-p-dithiinHMDB
1,4-Dithiin, tetrahydro-biospider
P-dithanebiospider
P-dithianebiospider
p-Dithiane, 8CIdb_source
P-dithIIn, tetrahydro-biospider
Tetrahydro-P-dithiinHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP1.58ALOGPS
logP1.07ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.66 m³·mol⁻¹ChemAxon
Polarizability12.72 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8S2
IUPAC name1,4-dithiane
InChI IdentifierInChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChI KeyLOZWAPSEEHRYPG-UHFFFAOYSA-N
Isomeric SMILESC1CSCCS1
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
  • 1,4-dithiane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.96%; H 6.71%; S 53.34%DFC
Melting PointMp 112-113°DFC
Boiling PointBp 199-200°DFC
Experimental Water Solubility3 mg/mL at 25 oCMUNRO,NB et al. (1999)
Experimental logP0.77MUNRO,NB ET AL. (1999)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-024i-9300000000-afe762657ad82266011cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0ce731fe6810007b4f15JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9300000000-3fba6cbe60c31cf3bf46JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-076v-9000000000-4d1c0ee7aad402cf59a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9000000000-c28865dfc1d0d9da7313JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-43ad8e9531b71aa9c65aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-fec022fdefd7d660643fJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-03ka-9300000000-0978d614df57b538ee56JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID10020
ChEMBL IDNot Available
KEGG Compound IDC01871
Pubchem Compound ID10452
Pubchem Substance IDNot Available
ChEBI ID540
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31474
CRC / DFC (Dictionary of Food Compounds) IDDBJ71-A:DBJ71-A
EAFUS ID1060
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1107551
SuperScent ID10452
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
fishy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pyridine
  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