ISDA: 30JK

Structural Complex

Chemical ID: 402

IUPAC Name: dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H5 Fe2 N3 O3 S2

Molecular weight: 354.953

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O+])C#N
InChI	InChI	1.03	InChI=1S/C2H5NS2.2CN.3CO.2Fe/c4-1-3-2-5;51-2;;/h3H,1-2H2;;;;;;;/q;;;;2+1;;
InChIKey	InChI	1.03	LJPDYWPSPOWMIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	1.9.2	C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]