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Record Information
Version2.0
Created at2022-09-06 22:33:22 UTC
Updated at2022-09-06 22:33:22 UTC
NP-MRD IDNP0239053
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(9s)-9-hydroxy-16-(c-hydroxycarbonimidoylsulfanyl)hexadecyl]sulfanylcarbonitrile
Description{[(9S)-9-hydroxy-16-(C-hydroxycarbonimidoylsulfanyl)hexadecyl]sulfanyl}carbonitrile belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on {[(9S)-9-hydroxy-16-(C-hydroxycarbonimidoylsulfanyl)hexadecyl]sulfanyl}carbonitrile.
Structure
Thumb
Synonyms
ValueSource
{[(9S)-9-hydroxy-16-(C-hydroxycarbonimidoylsulphanyl)hexadecyl]sulphanyl}carbonitrileGenerator
Chemical FormulaC18H34N2O2S2
Average Mass374.6000 Da
Monoisotopic Mass374.20617 Da
IUPAC Name{[(9S)-9-hydroxy-16-(C-hydroxycarbonimidoylsulfanyl)hexadecyl]sulfanyl}carbonitrile
Traditional Name[(9S)-9-hydroxy-16-(C-hydroxycarbonimidoylsulfanyl)hexadecyl]sulfanylcarbonitrile
CAS Registry NumberNot Available
SMILES
O[C@@H](CCCCCCCCSC#N)CCCCCCCSC(O)=N
InChI Identifier
InChI=1S/C18H34N2O2S2/c19-16-23-14-10-6-2-1-4-8-12-17(21)13-9-5-3-7-11-15-24-18(20)22/h17,21H,1-15H2,(H2,20,22)/t17-/m0/s1
InChI KeyFOFPLBMCEVCUPG-KRWDZBQOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Sulfenyl compound
  • Thiocyanate
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.56ChemAxon
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)11.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.1 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity117.84 m³·mol⁻¹ChemAxon
Polarizability45.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163187978
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]