ISDA: 1FEH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HC1

IUPAC Name: 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[C]1[Fe]2[S]3O[S]2[Fe]13

InChI: InChI=1S/CO.2Fe.OS2/c1-2;;;2-1-3

InChI Key: BRUXZBNRMFSACT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H4 Fe2 O7 S2

Molecular weight: 351.901

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[1-$l^{3}-oxidanyl-1,5,5-tris(oxidaniumylidynemethyl)-6-oxidanylidene-3$l^{4}-oxa-2$l^{3},4$l^{3}-dithia-1$l^{6},5$l^{5}-diferratricyclo[2.2.0.0^{2,5}]hexan-1-yl]methylidyneoxidanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/5CO.2Fe.H2OS2.H2O/c51-2;;;2-1-3;/h;;;;;;;1H2;1H2/q;4+1;;;;
InChIKey	InChI	1.06	JQKHHQAMNKYUNU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O.O=C1[Fe](S[OH2]S[Fe]1(C#[O+])C#[O+])(C#[O+])C#[O+]
SMILES	CACTVS	3.385	O.O=C1[Fe](S[OH2]S[Fe]1(C#[O+])C#[O+])(C#[O+])C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Fe]12(C(=O)[Fe]3([S]1[OH2][S]23)(C#[O+])(C#[O+])[OH2])C#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	C(#[O+])[Fe]12(C(=O)[Fe]3([S]1[OH2][S]23)(C#[O+])(C#[O+])[OH2])C#[O+]