Structural Complex
Chemical ID: NFE
IUPAC Name: NI-FE ACTIVE CENTER
Formal Charge: ?
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C2 Fe Ni O3 S2
Molecular weight: 250.688
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 14.52 For multi-component charged structures, a total zero charge is required!
OpenEye OEToolkits 3.1.0.0 nickeliosulfanyl-bis(oxidaniumylidynemethyl)-(oxidanylidene-$l^{3}-sulfanyl)iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O+]#C[Fe](C#[O+])(S[Ni])S=O
InChI InChI 1.06 InChI=1S/2CO.Fe.Ni.OS.S/c2*1-2;;;1-2;/q2*+1;;;;
InChIKey InChI 1.06 RBNXEFNWWKYZOB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ni]S[Fe](C#[O+])C#[O+].O=S
SMILES CACTVS 3.385 [Ni]S[Fe](C#[O+])C#[O+].O=S
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(#[O+])[Fe](C#[O+])([S]=O)S[Ni]
SMILES OpenEye OEToolkits 3.1.0.0 C(#[O+])[Fe](C#[O+])([S]=O)S[Ni]
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