Record Information
Version1.0
Creation date2010-04-08 22:10:22 UTC
Update date2018-05-28 23:39:23 UTC
Primary IDFDB012813
Secondary Accession Numbers
  • FDB003648
Chemical Information
FooDB NameMethyl 2-propenyl trisulfide
DescriptionConstituent of Allium sativum (garlic oil) and other Allium subspecies Methyl 2-propenyl trisulfide is found in garlic, soft-necked garlic, and onion-family vegetables.
CAS Number34135-85-8
Structure
Thumb
Synonyms
SynonymSource
Methyl 2-propenyl trisulphideGenerator
1-Allyl-3-methyltrisulfaneHMDB
4,5,6-Trithia-1-hepteneHMDB
Allyl methyl trisulfideHMDB
Allyl methyl trisulphideHMDB
Methyl allyl trisulfideHMDB
Methyl allyl trisulphideHMDB
Methylallyl trisulfideHMDB
Trisulfide, allyl methylHMDB
Trisulfide, methyl 2-propenylHMDB
MATSHMDB
Trisulfide methyl 2-propenylHMDB
1-Methyl-3-(prop-2-en-1-yl)trisulphaneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.87ALOGPS
logP2.65ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8S3
IUPAC name1-methyl-3-(prop-2-en-1-yl)trisulfane
InChI IdentifierInChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
InChI KeyJGMPRNFEEAJLAJ-UHFFFAOYSA-N
Isomeric SMILESCSSSCC=C
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
Classification
Description belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 31.54%; H 5.29%; S 63.16%DFC
Melting Point< 25 oC
Boiling PointBp0.05 28-30°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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ae9a71c3d91afbbc79daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-db02fca3fa18adf84e79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-38b4ec4a57b69fc3863eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-080156b99853bb695175View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-611a7276b57cdb5fd19bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-9500000000-b039a9c0a06986c4d1a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w39-9500000000-8f5ef728b30f6000bcd6View in MoNA
ChemSpider ID55787
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61926
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34416
CRC / DFC (Dictionary of Food Compounds) IDHLO77-P:HLO77-P
EAFUS ID115
Dr. Duke IDMETHYL-ALLYL-TRISULFIDE|ALLYL-METHYL-TRISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009841
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 / Bioactivities
DescriptorIDDefinitionReference
anti aggregantDUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  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).