Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:15:22 UTC
Update date2019-11-26 03:19:40 UTC
Primary IDFDB020940
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethyl tetrasulfide
DescriptionDimethyl tetrasulfide, also known as 2,3,4,5-tetrathiahexane or tetrasulfide, dimethyl, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is possibly neutral. Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as garden onions, soft-necked garlics, cauliflowers, onion-family vegetables, and shiitakes. This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods.
CAS Number5756-24-1
Structure
Thumb
Synonyms
SynonymSource
Dimethyl tetrasulphideGenerator
1,4-DimethyltetrasulfaneHMDB
1,4-DimethyltetrasulfideHMDB
2,3,4,5-TetrathiahexaneHMDB
Methyl tetrasulfide, 8ciHMDB
Tetrasulfide, dimethylHMDB
DimethyltetrasulphaneGenerator
Dimethyl tetrasulfideMeSH
Methyl tetrasulfide, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.04ALOGPS
logP2.54ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.66 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H6S4
IUPAC namedimethyltetrasulfane
InChI IdentifierInChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
InChI KeyNPNIZCVKXVRCHF-UHFFFAOYSA-N
Isomeric SMILESCSSSSC
Average Molecular Weight158.329
Monoisotopic Molecular Weight157.935232952
Classification
Description belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 15.17%; H 3.82%; S 81.01%DFC
Melting PointNot Available
Boiling PointBp0.07 70°DFC
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004j-9200000000-d2c11999acc2236bfc1bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004j-9200000000-d2c11999acc2236bfc1bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9400000000-64f5a5695469a74230c0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-b59f29b633cb7df35b18JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-b45a6ba9da76097c1823JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9300000000-78b2e8c35f07fba33e63JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c3c606e27e43bd1321b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-5900000000-a781795baf234dd51a9dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-7900000000-66eab07e5e134e226303JSpectraViewer
ChemSpider ID72121
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID79828
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41065
CRC / DFC (Dictionary of Food Compounds) IDNHH76-R:NHH76-R
EAFUS IDNot Available
Dr. Duke IDDIMETHYLTETRASULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID5756-24-1
GoodScent IDrw1043061
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
cabbage
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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).