ISDA: 5BYQ

Structural Complex

Chemical ID: 4WV

IUPAC Name: bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H4 Fe2 N2 O4 S2

Molecular weight: 355.938

Hydrogen Bond Acceptor: 6

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/C2H4OS2.2CN.3CO.2Fe/c4-1-3-2-5;51-2;;/h1-2H2;;;;;;;/q;;;;2+1;;
InChIKey	InChI	1.03	TZKTVWBTVZTYNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe]\|2(S\|3COCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe]\|2(S\|3COCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	1.7.6	C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]