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Showing NP-Card for Bis(m-methanethiolato)tetranitrosyldiiron (NP0336671)

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Record Information
Version2.0
Created at2024-09-11 07:20:54 UTC
Updated at2024-09-11 07:20:54 UTC
NP-MRD IDNP0336671
Secondary Accession NumbersNone
Natural Product Identification
Common NameBis(m-methanethiolato)tetranitrosyldiiron
DescriptionBis(m-methanethiolato)tetranitrosyldiiron, also known as roussin red methyl ester or roussin's red, belongs to the class of organic compounds known as metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom. Bis(m-methanethiolato)tetranitrosyldiiron is isolated from pickled vegetables consumed in Linxian, China. Bis(m-methanethiolato)tetranitrosyldiiron is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)


  Mrv0541 02241214462D          

 14 15  0  0  0  0            999 V2000
    1.3709   -1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
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3D MOL for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)

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3D SDF for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)

  Mrv0541 02241214462D          

 14 15  0  0  0  0            999 V2000
    1.3709   -1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S]1[Fe]2(N=O)(N=O)[S](C)[Fe]12(N=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH3S.2Fe.4NO/c2*1-2;;;4*1-2/h2*1H3;;;;;;/q;;2*+2;4*-1

> <INCHI_KEY>
KFULJHPUIROTDJ-UHFFFAOYSA-N

> <FORMULA>
C2H6Fe2N4O4S2

> <MOLECULAR_WEIGHT>
325.913

> <EXACT_MASS>
325.852930346

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.618127789489257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <ALOGPS_LOGP>
1.53

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
117.72

> <JCHEM_REFRACTIVITY>
48.031400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)
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PDB for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.559  -2.495   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.918  -1.471   0.000  0.00  0.00           N+0
HETATM    3 Fe   UNK     0       1.023   0.192   0.000  0.00  0.00          Fe+0
HETATM    4  S   UNK     0       0.127   1.215   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.127   2.495   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.431  -2.623   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.919  -1.471   0.000  0.00  0.00           N+0
HETATM    8 Fe   UNK     0      -1.023   0.192   0.000  0.00  0.00          Fe+0
HETATM    9  S   UNK     0       0.001  -1.215   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       0.001  -2.751   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.918   1.855   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.559   2.751   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.919   1.855   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.559   2.751   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    3   11                                        
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    3    4    7    9                                             
CONECT    8   13                                        
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)
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SMILES for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)
C[S]1[Fe]2(N=O)(N=O)[S](C)[Fe]12(N=O)N=O
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INCHI for NP0336671 (Bis(m-methanethiolato)tetranitrosyldiiron)
InChI=1S/2CH3S.2Fe.4NO/c2*1-2;;;4*1-2/h2*1H3;;;;;;/q;;2*+2;4*-1
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Synonyms
ValueSource
Bis(m-(methanethiolato))tetranitrosodiironHMDB
Bis(m-methylthio)tetranitrosyldiironHMDB
Bis(methanethiolato)tetranitrosyldi-ironHMDB
Bis(mu-(methanethiolato))tetranitrosyldi-ironHMDB
Roussin red methyl esterHMDB
Roussin'S redHMDB
Roussin'S red methyl esterHMDB
Chemical FormulaC2H6Fe2N4O4S2
Average Mass325.9130 Da
Monoisotopic Mass325.85293 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[S]1[Fe]2(N=O)(N=O)[S](C)[Fe]12(N=O)N=O
InChI Identifier
InChI=1S/2CH3S.2Fe.4NO/c2*1-2;;;4*1-2/h2*1H3;;;;;;/q;;2*+2;4*-1
InChI KeyKFULJHPUIROTDJ-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 metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassMetalloheterocyclic compounds  
Sub ClassNot Available
Direct ParentMetalloheterocyclic compounds  
Alternative Parents
Substituents
  • Organic metal salt
    • 

  • Organic transition metal salt
    • 

  • Metalloheterocycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organosulfur compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.53ALOGPS
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area117.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.03 m³·mol⁻¹ChemAxon
Polarizability22.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035290  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013955  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available