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Showing Compound Bis(methylthio)methane (FDB003375)

Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2020-02-24 19:10:44 UTC
Primary IDFDB003375
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBis(methylthio)methane
DescriptionOdorous constituent of white truffle (Tuber magnatum); volatile component of some cheeses and boiled beef aromaand is also found in milk, fish oils, shitake mushroom, truffles, prawns and lobster. Important off-flavour component of foods. It is used in seasonings 2,4-Dithiapentane is an organic compound known to be an important component of truffle flavor. It is used as a primary aromatic ingredient in truffle oil when combined in an olive oil base.
CAS Number1618-26-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2, 4-DithiapentaneHMDB
2,4-DithiapentaneHMDB
2,4-DithiopentaneHMDB
Bis(methylmercapto)methaneHMDB
Bis(methylsulfanyl)methaneHMDB
Bis(methylthio)-methaneHMDB
Bis(methylthio)methanHMDB
BismethylmercaptomethaneHMDB
Bis[methylmercapto]methaneHMDB
CH3Sch2Sch3HMDB
DimethylthiomethaneHMDB
Formaldehyde dimethyl mercaptalHMDB
Formaldehyde dimethylmercaptalHMDB
Methylenebis(methyl sulfide)HMDB
Methylenebis[methyl sulfide]HMDB
Thioformaldehyde dimethylacetalHMDB
Thioformaldehyde dimethylthioacetalHMDB
Bis(methylsulphanyl)methaneGenerator
Bis(methylthio)methaneMeSH
CH3SCH2SCH3biospider
Methane, bis(methylthio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.72 g/LALOGPS
logP1.21ALOGPS
logP1.82ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.01 m³·mol⁻¹ChemAxon
Polarizability12.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H8S2
IUPAC namebis(methylsulfanyl)methane
InChI IdentifierInChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
InChI KeyLOCDPORVFVOGCR-UHFFFAOYSA-N
Isomeric SMILESCSCSC
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
Classification
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 33.29%; H 7.45%; S 59.26%DFC
Melting PointNot Available
Boiling PointBp11.5 41°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.06DFC
Refractive Indexn23D 1.5340DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBis(methylthio)methane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fs-9200000000-7c75cafa0c32de95f9baSpectrum
Predicted GC-MSBis(methylthio)methane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBis(methylthio)methane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-c2a561a16dae256f07272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-9f7ee5de77bd84846ef42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-7130a435522e481607372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-9700000000-2ef2159161a621d07dcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-7900000000-c498cad93f54c34878032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-15c0cea41425a67983f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-60f48964fc797e9375b72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9000000000-1b9d1acf156faebdaeeb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-e8302e7ce3d65e4d9ffc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-b6cb82ca66d1c0b0f1112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-9800000000-aba0e01bf603968edfcd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-2f8b357b6dff857b03622021-09-23View Spectrum
NMRNot Available
ChemSpider ID14639
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15380
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31317
CRC / DFC (Dictionary of Food Compounds) IDCWT32-T:CWT32-T
EAFUS ID345
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1618-26-4
GoodScent IDrw1057521
SuperScent ID15380
Wikipedia IDBis(methylthio)methane
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
garlic
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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
horseradish
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cheese
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  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