3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin (CHEM023627)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:11:32 UTC
Update Date2016-11-09 01:17:45 UTC
Accession NumberCHEM023627
Identification
Common Name3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
ClassSmall Molecule
Description3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin is found in alcoholic beverages. 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin is a constituent of hops
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(4-Methyl-3-pentenyl)-1,2-dithia-4-cyclohexeneHMDB
Chemical FormulaC10H16S2
Average Molecular Mass200.364 g/mol
Monoisotopic Mass200.069 g/mol
CAS Registry Number73188-23-5
IUPAC Name4-(4-methylpent-3-en-1-yl)-3,6-dihydro-1,2-dithiine
Traditional Name4-(4-methylpent-3-en-1-yl)-3,6-dihydro-1,2-dithiine
SMILESCC(C)=CCCC1=CCSSC1
InChI IdentifierInChI=1S/C10H16S2/c1-9(2)4-3-5-10-6-7-11-12-8-10/h4,6H,3,5,7-8H2,1-2H3
InChI KeyQQBNLTZXJHZJJD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiins
Sub ClassNot Available
Direct ParentDithiins
Alternative Parents
Substituents
  • 1,2-dithiin
  • Organic disulfide
  • 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 Solubility0.057 g/LALOGPS
logP3.7ALOGPS
logP3.56ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.53 m³·mol⁻¹ChemAxon
Polarizability23.06 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, Positivesplash10-01di-9700000000-e48686f9d69163e034aaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1690000000-75ca2c2d6d41e8984570Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-4910000000-2dea345ed9fc6ffafcd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9200000000-6fd5972a60716859288aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0frb-0900000000-2406f02e322c8fa793a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap1-3900000000-e59432a92a64fc2c836eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-a55854b814ccb7943784Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-657e95fa0f821cd3353aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-51ebd313aa5688664b74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-4900000000-d344c6f3f2ecb42445c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0950000000-d08b0b59f7272cad6b80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5920000000-2c7f1e3c58f85ce10f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ayi-9300000000-796e4eca3ff521234f9aSpectrum
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 IDHMDB0030009
FooDB IDFDB001300
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID466041
ChEBI IDNot Available
PubChem Compound ID534986
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.