ISDA: 29UL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1CL

IUPAC Name: FE(8)-S(7) CLUSTER, OXIDIZED

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [Fe]1[S-2]2[Fe][S-2]3[Fe]2[S-2]1[Fe]3[S-2]12[Fe]3[S-2]4[Fe]5[S-2]3[Fe]1[S-2]5[Fe]42

InChI: InChI=1S/8Fe.7S/q;;;;;;;;7*-2

InChI Key: WCZCKJBLLMYEJL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe8 S7

Molecular weight: 671.215

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/8Fe.7S
InChIKey	InChI	1.03	JKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	[Fe]\|1\|2S\|3[Fe]S\|1[Fe]S\|2[Fe]\|3[S]45[Fe]\|6S\|7[Fe]\|8S\|6[Fe]4S\|8[Fe]5\|7
SMILES	CACTVS	3.370	[Fe]\|1\|2S\|3[Fe]S\|1[Fe]S\|2[Fe]\|3[S]45[Fe]\|6S\|7[Fe]\|8S\|6[Fe]4S\|8[Fe]5\|7
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58
SMILES	OpenEye OEToolkits	1.7.6	[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58