Di-2-propenyl tetrasulfide (CHEM027441)

Record Information
Version1.0
Creation Date2016-05-25 23:44:29 UTC
Update Date2026-08-23 04:44:41 UTC
Accession NumberCHEM027441
Identification
Common NameDi-2-propenyl tetrasulfide
ClassSmall Molecule
Description
Di-2-propenyl tetrasulfide is found in onion-family vegetables. Di-2-propenyl tetrasulfide is isolated from garlic oil (Allium sativum).
Contaminant Sources
  • FooDB Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Di-2-propenyl tetrasulphideGenerator
DiallyltetrasulfideMeSH
1,4-DiallyltetrasulfaneHMDB
4,5,6,7-Tetrathia-1,9-decadieneHMDB
Allyl tetrasulfide, 8ciHMDB
DATSHMDB
Dially tetrasulfideHMDB
Diallyl tetrasulfideHMDB
Diallyl tetrasulphideHMDB
Tetrasulfide, di-2-propenylHMDB
Bis(prop-2-en-1-yl)tetrasulphaneGenerator
Chemical FormulaC6H10S4
Average Molecular Mass210.404 g/mol
Monoisotopic Mass209.967 g/mol
CAS Registry Number2444-49-7
IUPAC Namebis(prop-2-en-1-yl)tetrasulfane
Traditional Namebis(prop-2-en-1-yl)tetrasulfane
SMILESC=CCSSSSCC=C
InChI IdentifierInChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRMKCQUWJDRTEHE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.6ALOGPS
logP3.95ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.93 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033202
FooDB IDFDB011214
Phenol Explorer IDNot Available
KNApSAcK IDC00054966
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID68077
ChEBI IDNot Available
PubChem Compound ID75552
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.