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Identification
YMDB IDYMDB01497
Name3-Methyl-1,2,4-trithiane
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description3-Methyl-1,2,4-trithiane, also known as 1,2,4-trithiane, 3-methyl or fema 3718, belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. 3-Methyl-1,2,4-trithiane is possibly neutral.
Structure
Thumb
Synonyms
  • 1,2,4-Trithiane, 3-methyl
  • 3-Methyl-1,2,4-trithiacyclohexane
  • FEMA 3718
CAS number43040-01-3
WeightAverage: 152.301
Monoisotopic: 151.978812326
InChI KeyUXPUEXDAOSQIQS-UHFFFAOYSA-N
InChIInChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
IUPAC Name3-methyl-1,2,4-trithiane
Traditional IUPAC Name3-methyl-1,2,4-trithiane
Chemical FormulaC4H8S3
SMILESCC1SCCSS1
Chemical Taxonomy
Description belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • 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 Solubility0.46 g/LALOGPS
logP1.72ALOGPS
logP1.62ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.22 m³·mol⁻¹ChemAxon
Polarizability15.47 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, Positivesplash10-054o-9300000000-9aad9c1e4945da462590JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-d6ecabfa7610ed855be5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c89c14c749454563b012JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-9100000000-8b78597f78c5dfac7448JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-52e2b92b1e3d50719347JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbl-9200000000-84ef694d6ae572d35a82JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22b9fa3be4445781b36eJSpectraViewer
References
References:
  • Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0037290
Pubchem Compound ID65290
Kegg IDNot Available
ChemSpider ID58781
FOODB IDFDB016309
Wikipedia IDNot Available
BioCyc IDNot Available