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Identification
YMDB IDYMDB01456
Namecis-3,5-Dimethyl-1,2,4-trithiolane
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Descriptioncis-3,5-Dimethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. cis-3,5-Dimethyl-1,2,4-trithiolane is possibly neutral. cis-3,5-Dimethyl-1,2,4-trithiolane may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • 1,3-Dithiolane, 2-methyl-
  • 2-Methyl-1,3-dithiolane
CAS number5616-51-3
WeightAverage: 152.301
Monoisotopic: 151.978812326
InChI KeyHFRUNLRFNNTTPQ-ZXZARUISSA-N
InChIInChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3/t3-,4+
IUPAC Name(3R,5S)-3,5-dimethyl-1,2,4-trithiolane
Traditional IUPAC Name(3R,5S)-3,5-dimethyl-1,2,4-trithiolane
Chemical FormulaC4H8S3
SMILES[H]C([H])([H])[C@@]1([H])SS[C@]([H])(S1)C([H])([H])[H]
Chemical Taxonomy
Description belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kbf-9300000000-9ea60a2978d952ff1162JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-a0e01e1f9476fa8f3f91JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-9800000000-c4272f7c961d378c70e8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-e5d1dabc4a3bf63090daJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9100000000-3ac67136db5cc05814e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9000000000-067e3775973bd3503a7cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3976d9889093874739ffJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID21828
Kegg IDNot Available
ChemSpider ID4933290
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available