Back to Compounds

Showing Compound 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene (FDB015361)

Record Information
Version1.0
Creation date2010-04-08 22:11:48 UTC
Update date2018-05-29 01:18:29 UTC
Primary IDFDB015361
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
Description1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene.
CAS Number65563-96-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9ciHMDB
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP5.78ALOGPS
logP4.48ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.51 m³·mol⁻¹ChemAxon
Polarizability28.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24S
IUPAC name(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
InChI IdentifierInChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-
InChI KeyRNAZTWUZAUOIKC-QZFXXANLSA-N
Isomeric SMILESC\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1
Average Molecular Weight236.416
Monoisotopic Molecular Weight236.159871458
Classification
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.21%; H 10.23%; S 13.56%DFC
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-MS1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0090000000-db02c02e08763aa25a10Spectrum
Predicted GC-MS1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-3e438ba3562bae2784dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-6950000000-088540340e252f6d05f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9300000000-e3c5c128c61b3e32105e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-98da82639564858df6032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-3590000000-294a4844c95bde9989d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00yi-9730000000-84ae67391a75fd44d3592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fdfe28ed81118aa417ad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-fdfe28ed81118aa417ad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-0090000000-98aeb2ca5a2ae1e0f9502021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-bc1e9ff50df0ade82cef2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0090000000-3eba57bf803e6f02f4632021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-0790000000-b551e016a3af2210911a2021-09-25View 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 IDHMDB36468
CRC / DFC (Dictionary of Food Compounds) IDJZV54-F:JZV55-G
EAFUS IDNot Available
Dr. Duke IDNot Available
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