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Showing NP-Card for Thiocyanate (NP0136738)

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Record Information
Version2.0
Created at2022-05-12 15:22:14 UTC
Updated at2022-05-12 15:22:14 UTC
NP-MRD IDNP0136738
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiocyanate
DescriptionThiocyanate, also known as rhodanid or thiocyanic acid, 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. Pyruvic acid and thiocyanate can be biosynthesized from 3-mercaptopyruvic acid and cyanide through the action of the enzyme 3-mercaptopyruvate sulfurtransferase. A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. In humans, thiocyanate is involved in cystinosis, ocular nonnephropathic. Thiocyanate was first documented in 2006 (PMID: 17132244). Thiocyanate is a potentially toxic compound (PMID: 19918082).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0136738 (Thiocyanate)


  Mrv1652304202019272D          

  3  2  0  0  0  0            999 V2000
    2.9425   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.2688    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
A    1
C
M  CHG  1   3  -1
M  END
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3D MOL for NP0136738 (Thiocyanate)

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3D SDF for NP0136738 (Thiocyanate)

  Mrv1652304202019272D          

  3  2  0  0  0  0            999 V2000
    2.9425   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.2688    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
A    1
C
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
NP0136738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[S-]C#N

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

> <INCHI_KEY>
ZMZDMBWJUHKJPS-UHFFFAOYSA-M

> <FORMULA>
CNS

> <MOLECULAR_WEIGHT>
58.082

> <EXACT_MASS>
57.975144695

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.748552853899978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanosulfanide

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.5057528946666666

> <ALOGPS_LOGS>
-0.26

> <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>
16.089399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiocyanate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0136738 (Thiocyanate)
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PDB for NP0136738 (Thiocyanate)
HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0       5.493  -4.235   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.033  -4.235   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       3.953  -4.235   0.000  0.00  0.00           S-1
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 NP0136738 (Thiocyanate)
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SMILES for NP0136738 (Thiocyanate)
[S-]C#N
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INCHI for NP0136738 (Thiocyanate)
InChI=1S/CHNS/c2-1-3/h3H/p-1
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View in JSmol
Synonyms
ValueSource
[S-C#N](-)ChEBI
N#C-S(-)ChEBI
RhodanidChEBI
RhodanideChEBI
SCN(-)ChEBI
THIOCYANATE ionChEBI
Thiocyanate ion (1-)ChEBI
ThiozyanatChEBI
THIOCYANic acid ionGenerator
Thiocyanic acid ion (1-)Generator
Thiocyanic acidGenerator
SCNHMDB
Ammonium sulfocyanateHMDB
HSCNHMDB
Hydrogen thiocyanateHMDB
NitridosulfanidocarbonHMDB
Silver thiocyanate agscnHMDB
Thallium thiocyanateHMDB
ThiocyanidHMDB
Weedazol TLHMDB
Thiocyanogen ((SCN)2(1-))HMDB
Thiocyanate ion (2-)HMDB
Chemical FormulaCNS
Average Mass58.0820 Da
Monoisotopic Mass57.97514 Da
IUPAC Namecyanosulfanide
Traditional Namethiocyanate
CAS Registry NumberNot Available
SMILES
[S-]C#N
InChI Identifier
InChI=1S/CHNS/c2-1-3/h3H/p-1
InChI KeyZMZDMBWJUHKJPS-UHFFFAOYSA-M
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
    • 

  • Organic anion
    • 

  • 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
logP0.22ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001453  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013883  
KNApSAcK IDNot Available
Chemspider ID8961  
KEGG Compound IDC01755  
BioCyc IDHSCN  
BiGG ID38336  
Wikipedia LinkThiocyanate  
METLIN IDNot Available
PubChem Compound9322  
PDB IDNot Available
ChEBI ID18022  
Good Scents IDNot Available
References
General References
  1. Paul BD, Smith ML: Cyanide and thiocyanate in human saliva by gas chromatography-mass spectrometry. J Anal Toxicol. 2006 Oct;30(8):511-5. doi: 10.1093/jat/30.8.511. [PubMed:17132244  ] 
  2. Xu Y, Szep S, Lu Z: The antioxidant role of thiocyanate in the pathogenesis of cystic fibrosis and other inflammation-related diseases. Proc Natl Acad Sci U S A. 2009 Dec 1;106(48):20515-9. doi: 10.1073/pnas.0911412106. Epub 2009 Nov 16. [PubMed:19918082  ]