Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2018-05-28 23:12:10 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
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fs-9200000000-7c75cafa0c32de95f9baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-c2a561a16dae256f0727View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-9f7ee5de77bd84846ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-7130a435522e48160737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-9700000000-2ef2159161a621d07dcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-7900000000-c498cad93f54c3487803View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-15c0cea41425a67983f2View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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