Record Information
Version1.0
Creation Date2016-05-19 03:45:50 UTC
Update Date2016-11-09 01:14:27 UTC
Accession NumberCHEM011847
Identification
Common NamePotassium thiocyanate
ClassSmall Molecule
DescriptionA potassium salt which is the monopotassium salt of thiocyanic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
KSCNChEBI
Potassium rhodanateChEBI
Potassium rhodanideChEBI
Potassium sulfocyanateChEBI
RhocyaChEBI
Potassium rhodanic acidGenerator
Potassium sulfocyanic acidGenerator
Potassium sulphocyanateGenerator
Potassium sulphocyanic acidGenerator
Potassium thiocyanic acidGenerator
Potassium silver thiocyanate (1:1:2)MeSH
RhodanideMeSH
Chemical FormulaCKNS
Average Molecular Mass97.181 g/mol
Monoisotopic Mass96.939 g/mol
CAS Registry Number333-20-0
IUPAC Name(potassiosulfanyl)carbonitrile
Traditional Namepotassium thiocyanate
SMILES[K]SC#N
InChI IdentifierInChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1
InChI KeyZNNZYHKDIALBAK-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as metal thiocyanates. These are metal salts of thiocyanic acid.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocyanates
Sub ClassMetal thiocyanates
Direct ParentMetal thiocyanates
Alternative Parents
Substituents
  • Metal thiocyanate
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic potassium salt
  • Organic salt
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility44.8 g/LALOGPS
logP0.17ALOGPS
logP-1ChemAxon
logS-0.34ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.45 m³·mol⁻¹ChemAxon
Polarizability6.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-94b725ff437e3d5df68fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-9bc76af2ebb37f2d0df9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-d72e673f3fb3e33fb7e9Spectrum
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 LinkPotassium thiocyanate
Chemspider IDNot Available
ChEBI ID30951
PubChem Compound ID9522
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available