Record Information
Version1.0
Creation date2010-04-08 22:10:57 UTC
Update date2019-11-26 03:09:13 UTC
Primary IDFDB013883
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiocyanic acid
DescriptionThiocyanic acid, also known as [C(N)(SH)] or HS-C#N, 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). Thiocyanic acid is an extremely strong acidic compound (based on its pKa). Thiocyanic acid has been detected, but not quantified in, brassicas. This could make thiocyanic acid a potential biomarker for the consumption of these foods.
CAS Number302-04-5
Structure
Thumb
Synonyms
SynonymSource
[C(N)(SH)]ChEBI
[CN(SH)]ChEBI
HS-C#NChEBI
HSCNChEBI
N#C-SHChEBI
ThiocyanateGenerator
Thiocyanic acidGenerator
Ammonium rhodanateMeSH
Thiocyanic acid, magnesium saltMeSH
Thiocyanic acid, barium saltMeSH
Ammonium thiocyanateMeSH
Ammonium thiocyanate, (15)N-labeled CPDMeSH
Thiocyanic acid, ammonium saltMeSH
[S-C#N](-)ChEBI
Ammonium sulfocyanateHMDB
Hydrogen thiocyanatedb_source
N#C-S(-)ChEBI
NitridosulfanidocarbonHMDB
RhodanidChEBI
RhodanideChEBI
SCNHMDB
SCN(-)ChEBI
Silver thiocyanate agscnHMDB
Sulfocyanic aciddb_source
Thallium thiocyanateHMDB
THIOCYANATE ionChEBI
Thiocyanate ion (1-)ChEBI
THIOCYANic acid ionGenerator
Thiocyanic acid ion (1-)Generator
ThiocyanidHMDB
ThiozyanatChEBI
Weedazol tlHMDB
Predicted Properties
PropertyValueSource
Water Solubility6.75 g/LALOGPS
logP0.32ALOGPS
logP0.51ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)0.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.35 m³·mol⁻¹ChemAxon
Polarizability5.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCHNS
IUPAC namesulfanylformonitrile
InChI IdentifierInChI=1S/CHNS/c2-1-3/h3H
InChI KeyZMZDMBWJUHKJPS-UHFFFAOYSA-N
Isomeric SMILESSC#N
Average Molecular Weight59.09
Monoisotopic Molecular Weight58.982969727
Classification
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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 20.33%; H 1.71%; N 23.70%; S 54.26%DFC
Melting PointMp -110°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa -1.85 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-4b520f6de4bad9245d972015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-4b520f6de4bad9245d972015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-4b520f6de4bad9245d972015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-83b329eff086a9bf9fc02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-83b329eff086a9bf9fc02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-83b329eff086a9bf9fc02015-09-15View Spectrum
NMRNot Available
ChemSpider ID8961
ChEMBL IDNot Available
KEGG Compound IDC01755
Pubchem Compound ID9322
Pubchem Substance IDNot Available
ChEBI ID29200
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01453
CRC / DFC (Dictionary of Food Compounds) IDJJM52-C:JJM52-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID38336
KNApSAcK IDNot Available
HET IDSCN
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDThiocyanic_acid
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
Enzymes
NameGene NameUniProt ID
3-mercaptopyruvate sulfurtransferaseMPSTP25325
Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1TSTD1Q8NFU3
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference