Record Information
Version1.0
Creation date2010-04-08 22:05:52 UTC
Update date2019-11-26 02:59:25 UTC
Primary IDFDB003595
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDipropyl tetrasulfide
Descriptiondipropyltetrasulfane 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). Based on a literature review very few articles have been published on dipropyltetrasulfane.
CAS Number52687-98-6
Structure
Thumb
Synonyms
SynonymSource
DipropyltetrasulphaneGenerator
14-DipropyltetrasulfaneChEMBL
14-DipropyltetrasulphaneGenerator
Methylpropyl tetrasulphideGenerator
DipropyltetrasulfideMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
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
Chemical FormulaC6H14S4
IUPAC namedipropyltetrasulfane
InChI IdentifierInChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
InChI KeyGJKGKILUTIBVOI-UHFFFAOYSA-N
Isomeric SMILESCCCSSSSCCC
Average Molecular Weight214.435
Monoisotopic Molecular Weight213.997833208
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDipropyl tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9200000000-20af8207ef34510d2f8bSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5390000000-35aaaafe9694f393f3052016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dl-9610000000-e40a422a21dfc33700752016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-5a04363ca84f0165e9f22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5890000000-f5bfdde9bf38ac8525912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-9520000000-18e87c9f18ffb359f41f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9700000000-e4ac3c44ceab71c519b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gvk-9500000000-ed8f37f36b699e623d1a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-b82ac9da4f302da37e762021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-9100000000-fe9529cf186b35b07d142021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-e19460ee7e72eaf9f5c42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-7f1b8c02600469ebb9fa2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-e1199a50d05b7a14c78c2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDIPROPYLTETRASULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).