5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin (CHEM031529)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:43:13 UTC
Update Date2016-11-09 01:19:17 UTC
Accession NumberCHEM031529
Identification
Common Name5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin
ClassSmall Molecule
Description5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin is found in alcoholic beverages. 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin is a constituent of hops.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-(4-Methyl-3-pentenyl)-1,2,3,4-tetrathia-6-cycloocteneHMDB
Chemical FormulaC10H16S4
Average Molecular Mass264.494 g/mol
Monoisotopic Mass264.013 g/mol
CAS Registry Number82203-03-0
IUPAC Name6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine
Traditional Name6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine
SMILESCC(C)=CCC\C1=C\CSSSSC1
InChI IdentifierInChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6-
InChI KeyOKRAIIIRDYCGGZ-POHAHGRESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganoheterocyclic compounds
Alternative Parents
Substituents
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.021 g/LALOGPS
logP3.69ALOGPS
logP4.75ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.04 m³·mol⁻¹ChemAxon
Polarizability28.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9720000000-07c33e0e72a0ad2c1ffeSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1390000000-c34647d69fdab1ff884cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9330000000-83347d811c9cdb1af192Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q2c-9500000000-ae09b2eb69770c74ad5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0930000000-636303a28812e35eb347Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1910000000-5018bdda2a1d7794677aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c01-9610000000-61a8a53fefddf2e2b412Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-bbe81cd0cfb5af1e50faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0290000000-4692e2ea509dd2c13d8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-3910000000-45cceb31c22e3140e6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-dbc2f5c03f0c38ea93feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1090000000-f09043d326ca6ea60a64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9230000000-b88cc557a92b687a44efSpectrum
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
DrugBank IDNot Available
HMDB IDHMDB0038142
FooDB IDFDB017370
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9087659
ChEBI ID166665
PubChem Compound ID10912402
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.