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Showing NP-Card for Thiocyanic acid (NP0333969)

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Record Information
Version2.0
Created at2024-09-09 21:29:03 UTC
Updated at2024-09-09 21:29:03 UTC
NP-MRD IDNP0333969
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiocyanic acid
DescriptionPresent in Cruciferae e.G. Brassica subspecies [DFC] Thiocyanic acid is a chemical compound with the formula HSCN that exists as a mixture with the isomeric compound isothiocyanic acid (HNCS). It is the sulfur analog of cyanic acid (HOCN). [Wikipedia]. Thiocyanic acid is found in brassicas.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333969 (Thiocyanic acid)


  Mrv1652305221920262D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  END
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3D MOL for NP0333969 (Thiocyanic acid)

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3D SDF for NP0333969 (Thiocyanic acid)

  Mrv1652305221920262D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SC#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNS/c2-1-3/h3H

> <INCHI_KEY>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

> <FORMULA>
CHNS

> <MOLECULAR_WEIGHT>
59.09

> <EXACT_MASS>
58.982969727

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.037669136616067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanylformonitrile

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.5057528946666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49709613151900633

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.3472

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiocyanate ion

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333969 (Thiocyanic acid)
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PDB for NP0333969 (Thiocyanic acid)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       6.160   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0333969 (Thiocyanic acid)
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SMILES for NP0333969 (Thiocyanic acid)
SC#N
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INCHI for NP0333969 (Thiocyanic acid)
InChI=1S/CHNS/c2-1-3/h3H
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View in JSmol
Synonyms
ValueSource
[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
Chemical FormulaCHNS
Average Mass59.0900 Da
Monoisotopic Mass58.98297 Da
IUPAC Namesulfanylformonitrile
Traditional Namethiocyanate ion
CAS Registry NumberNot Available
SMILES
SC#N
InChI Identifier
InChI=1S/CHNS/c2-1-3/h3H
InChI KeyZMZDMBWJUHKJPS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013883  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01755  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiocyanic acid  
METLIN IDNot Available
PubChem Compound781  
PDB IDNot Available
ChEBI ID29200  
Good Scents IDNot Available
References
General ReferencesNot Available