Showing metabocard for Thiocyanate (MMDBc0030340)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:14 UTC
Update Date2024-04-30 19:45:20 UTC
Metabolite IDMMDBc0030340
Metabolite Identification
Common NameThiocyanate
DescriptionThiocyanate is analogous to the cyanate ion, [OCN]-, wherein oxygen is replaced by sulfur. [SCN]- is one of the pseudohalogens, due to the similarity of its reactions to that of halide ions. Thiocyanate was formerly known as rhodanide (from a Greek word for rose) because of the red color of its complexes with iron. Thiocyanates are typically colorless. Cyanide ions can react with cystine to yield thicocyanate. This reaction occurs to a slight extent even in neutral solution, but is more pronounced in alkaline solutions of cystine. In addition to this non-enzymatic route, cyanide produced in vivo can be converted in part to thiocyanate by sulfur transferase systems. The thiocyanate ion can be oxidized at acid pH by hydrogen peroxide to generate sulfate and cyanide. The reaction is catalyzed by hemoglobin acting as a peroxidase; Thiocyanate is analogous to the cyanate ion, [OCN]-, wherein oxygen is replaced by sulfur. [SCN]- is one of the pseudohalides, due to the similarity of its reactions to that of halide ions. Thiocyanate used to be known as rhodanide (from a Greek word for rose) because of the red colour of its complexes with iron. Thiocyanate is produced by the reaction of elemental sulfur or thiosulfate with cyanide:; Thiocyanate shares its negative charge approximately equally between sulfur and nitrogen. As a consequence, thiocyanate can act as a nucleophile at either sulfur or nitrogen
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055e8c54f64c0>


  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 #<Metabolite:0x000055e8c54f64c0>

HMDB0001453
     RDKit          3D
Thiocyanate
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3621   -0.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.4899    0.0000 S   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  CHG  1   3  -1
M  END
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3D SDF for #<Metabolite:0x000055e8c54f64c0>


  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>
MMDBc0030340

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x000055e8c54f64c0>

HMDB0001453
     RDKit          3D
Thiocyanate
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3621   -0.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.4899    0.0000 S   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  CHG  1   3  -1
M  END
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PDB for #<Metabolite:0x000055e8c54f64c0>

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 #<Metabolite:0x000055e8c54f64c0>

COMPND    HMDB0001453
HETATM    1  N1  UNL     1      -1.362  -0.839   0.000  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.206  -0.700   0.000  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.568  -0.490   0.000  1.00  0.00           S1-
CONECT    1    2    2    2
CONECT    2    3
END
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SMILES for #<Metabolite:0x000055e8c54f64c0>

[S-]C#N
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INCHI for #<Metabolite:0x000055e8c54f64c0>

InChI=1S/CHNS/c2-1-3/h3H/p-1
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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-))MeSH, HMDB
Thiocyanate ion (2-)MeSH, HMDB
Molecular FormulaCNS
Average Mass58.082
Monoisotopic Mass57.975144695
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