ISDA: 3C8Y

Structural Complex

Chemical ID: HCN

IUPAC Name: 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H6 Fe2 N2 O5 S2

Molecular weight: 373.953

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[1,7-dicyano-1-$l^{3}-oxidanyl-7-(oxidaniumylidynemethyl)-8-oxidanylidene-4-oxa-2$l^{3},6$l^{3}-dithia-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octan-1-yl]methylidyneoxidanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C2H4OS2.2CN.3CO.2Fe.H2O/c4-1-3-2-5;51-2;;;/h1-2H2;;;;;;;;1H2/q;;;;2+1;;;
InChIKey	InChI	1.06	HBIVLGYTNRVKPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O.O=C1[Fe](SCOCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES	CACTVS	3.385	O.O=C1[Fe](SCOCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)(C#[O+])[OH2])(C#N)C#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	C1OC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)(C#[O+])[OH2])(C#N)C#[O+]