ISDA: 5BYS

Structural Complex

Chemical ID: 4WX

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

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H4 Fe2 N2 O3 S3

Molecular weight: 372.003

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/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4;51-2;;/h1-2H2;;;;;;;/q;;;;2+1;;
InChIKey	InChI	1.03	MPZVJBTYPOXJKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe]\|2(S\|3CSCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe]\|2(S\|3CSCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1SC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	1.7.6	C1SC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]