tetrakis({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})diphosphathiane-2,4-dithione (CHEM044209)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:52:50 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044209
Identification
Common Nametetrakis({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})diphosphathiane-2,4-dithione
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H60P2S5
Average Molecular Mass763.170 g/mol
Monoisotopic Mass762.277 g/mol
CAS Registry NumberNot Available
IUPAC Name{[sulfanylidene({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl}sulfanyl)-lambda5-phosphanyl]sulfanyl}({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl}sulfanyl)-lambda5-phosphanethione
Traditional Name{[sulfanylidene({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl}sulfanyl)-lambda5-phosphanyl]sulfanyl}({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl})({2,6,6-trimethylbicyclo[3.1.1]hept-2-en-3-yl}sulfanyl)-lambda5-phosphanethione
SMILESCC1=C(CC2CC1C2(C)C)SP(=S)(SP(=S)(SC1=C(C)C2CC(C1)C2(C)C)C1=C(C)C2CC(C1)C2(C)C)C1=C(C)C2CC(C1)C2(C)C
InChI IdentifierInChI=1S/C40H60P2S5/c1-21-29-13-25(37(29,5)6)17-33(21)41(43,45-35-19-27-15-31(23(35)3)39(27,9)10)47-42(44,34-18-26-14-30(22(34)2)38(26,7)8)46-36-20-28-16-32(24(36)4)40(28,11)12/h25-32H,13-20H2,1-12H3
InChI KeyZZMOHCWFHCHISQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organophosphorus compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility8.4e-05 g/LALOGPS
logP7.78ALOGPS
logP9.88ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity227.59 m³·mol⁻¹ChemAxon
Polarizability87.01 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0907001100-d13470c62b7a41df6421Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xs-1339000000-e51732459703f8acf08dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1900000000-37a5128c031bf9c72a38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0103000900-a02ad6e3289a89e3f206Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-b76242773982cb730751Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-0922502100-bd7a201d2023d62be419Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID110198
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available