ISDA: 9GZ4

Structural Complex

Chemical ID: 4WW

IUPAC Name: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+)

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C8 H6 Fe2 N2 O3 S2

Molecular weight: 353.965

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5;51-2;;/h1-3H2;;;;;;;/q;;;;2+1;;
InChIKey	InChI	1.03	POEKPSQXPZCVMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe]\|2(S\|3CCCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe]\|2(S\|3CCCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	1.7.6	C1C[S]2[Fe]3(C(=O)[Fe]2([S]3C1)(C#N)C#[O+])(C#N)C#[O+]