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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:21:38 UTC
Update Date2021-09-23 15:21:38 UTC
HMDB IDHMDB0302187
Secondary Accession NumbersNone
Metabolite Identification
Common NameDipropyl tetrasulfide
DescriptionMethylpropyl tetrasulfide, also known as 14-dipropyltetrasulfane, is a member of the class of compounds known as sulfenyl compounds. Sulfenyl compounds are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Methylpropyl tetrasulfide can be found in garden onion, which makes methylpropyl tetrasulfide a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
DipropyltetrasulphaneGenerator
14-DipropyltetrasulfaneChEMBL
14-DipropyltetrasulphaneGenerator
Methylpropyl tetrasulphideGenerator
DipropyltetrasulfideMeSH
Chemical FormulaC6H14S4
Average Molecular Weight214.435
Monoisotopic Molecular Weight213.997833208
IUPAC Namedipropyltetrasulfane
Traditional Namedipropyltetrasulfane
CAS Registry NumberNot Available
SMILES
CCCSSSSCCC
InChI Identifier
InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
InChI KeyGJKGKILUTIBVOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.35ALOGPS
logP4.25ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.15 m³·mol⁻¹ChemAxon
Polarizability22.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003595
KNApSAcK IDNot Available
Chemspider ID94145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available