ISDA: 1C4C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HC0

IUPAC Name: 2 IRON/2 SULFUR/6 CARBONYL/1 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: C6 H2 Fe2 O7 S2

Molecular weight: 361.896

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[1,1,5,5-tetrakis(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/6CO.2Fe.H2OS2/c61-2;;;2-1-3/h;;;;;;;;1H2/q;5+1;;;
InChIKey	InChI	1.06	VOFGDEBAPLGRBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1[Fe](S[OH2]S[Fe]1(C#[O+])(C#[O+])C#[O+])(C#[O+])C#[O+]
SMILES	CACTVS	3.385	O=C1[Fe](S[OH2]S[Fe]1(C#[O+])(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+])C#[O+])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+])C#[O+])C#[O+]