ISDA: 6H63

Structural Complex

Chemical ID: FU8

IUPAC Name: dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H4 Fe2 N2 O3 S2

Molecular weight: 339.938

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4;51-2;;/h1-2H2;;;;;;;/q;;;;2+1;;
InChIKey	InChI	1.03	MZEMAHMYMVUPIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1C[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	2.0.6	C1C[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]