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Identification
YMDB IDYMDB00391
NameThiocyanate
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionThiocyanate, also known as rhodanid or SCN, belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Thiocyanate is an extremely strong acidic compound (based on its pKa). Thiocyanate exists in all living species, ranging from bacteria to humans. Thiocyanate is a potentially toxic compound.
Structure
Thumb
Synonyms
  • Ammonium rhodanate
  • Ammonium rhodanide
  • Ammonium sulfocyanate
  • HSCN
  • Hydrogen thiocyanate
  • Nitridosulfanidocarbon
  • Rhodanid
  • Rhodanide
  • SCN
  • Silver thiocyanate agscn
  • Thallium thiocyanate
  • Thiocyanate ion
  • Thiocyanic acid
  • Thiocyanid
  • Weedazol TL
  • [S-C#N](-)
  • N#C-S(-)
  • SCN(-)
  • Thiocyanate ion (1-)
  • Thiozyanat
  • THIOCYANic acid ion
  • Thiocyanic acid ion (1-)
  • Thiocyanogen ((SCN)2(1-))
  • Thiocyanate ion (2-)
CAS number302-04-5
WeightAverage: 58.082
Monoisotopic: 57.975144695
InChI KeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
InChIInChI=1S/CHNS/c2-1-3/h3H/p-1
IUPAC Namecyanosulfanide
Traditional IUPAC Namethiocyanate
Chemical FormulaCNS
SMILES[S-]C#N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocyanates
Sub ClassNot Available
Direct ParentThiocyanates
Alternative Parents
Substituents
  • Thiocyanate
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge-1
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility41.5 g/LALOGPS
logP0.22ALOGPS
logP0.51ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)0.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.09 m³·mol⁻¹ChemAxon
Polarizability4.75 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB Pathways
Sulfur metabolismPW002483 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways
Sulfur metabolismec00920 Map00920
SMPDB Reactions
Cyanide + ThiosulfateThiocyanate + Sulfite + hydron
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0a4i-9000000000-afccae6819a2082a3b0eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0a4i-9000000000-f7f42d61861dc8b47e0aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0a4i-9000000000-d0c4694dff8128c82e83JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-96a5deef504fc8cb3052JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-3714ea8b8485698022feJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a4aa9bc6ab8c5ca45d18JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-9000000000-3e068a4808fd5db992f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9000000000-5b443ccd8993bc2f9325JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-626420c56c66b85a0f64JSpectraViewer
References
References:
  • UniProt Consortium (2011). "Ongoing and future developments at the Universal Protein Resource." Nucleic Acids Res 39:D214-D219.21051339
Synthesis Reference:Lang, Konrad. Thiocyanate formation in the animal body. II. Biochemische Zeitschrift (1933), 263 262-7.
External Links:
ResourceLink
CHEBI ID18022
HMDB IDHMDB01453
Pubchem Compound ID781
Kegg IDC01755
ChemSpider ID8961
FOODB IDFDB013883
WikipediaThiocyanate
BioCyc IDHSCN

Enzymes

General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Thiosulfate + cyanide = sulfite + thiocyanate
Gene Name:
Not Available
Uniprot ID:
Q08686
Molecular weight:
34218.60156
Reactions
Thiosulfate + cyanide → sulfite + thiocyanate.
General function:
Inorganic ion transport and metabolism
Specific function:
Thiosulfate + cyanide = sulfite + thiocyanate
Gene Name:
FMP31
Uniprot ID:
Q08742
Molecular weight:
16697.19922
Reactions
Thiosulfate + cyanide → sulfite + thiocyanate.
General function:
Inorganic ion transport and metabolism
Specific function:
Thiosulfate + cyanide = sulfite + thiocyanate
Gene Name:
Not Available
Uniprot ID:
Q12305
Molecular weight:
15413.2002
Reactions
Thiosulfate + cyanide → sulfite + thiocyanate.