ISDA: 9SQ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPW

IUPAC Name: FE(8)-S(7) CLUSTER, P1+ state conformer A

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [Fe]1[S]2[Fe]3[S]1[Fe]1[S@]3[Fe]2[S]123[Fe]1[S@]4[Fe]2[S@]2[Fe]3[S@@]1[Fe]42

InChI: InChI=1S/8Fe.7S

InChI Key: JKVMXLBGZBULKV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe8 S7

Molecular weight: 671.215

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/8Fe.HS.6S/h;;;;;;;;1H;;;;;;
InChIKey	InChI	1.06	DZYOHONNTYKRPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe][S]2([Fe]S[Fe]1)[Fe]S[Fe]S[Fe]S[Fe]2
SMILES	CACTVS	3.385	S1[Fe]S[Fe][S]2([Fe]S[Fe]1)[Fe]S[Fe]S[Fe]S[Fe]2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[S]12[Fe][S]3[Fe]1[S]4[Fe]2[S]56([Fe]34)[Fe]7[S]8[Fe]5[S]9[Fe]8[S]7[Fe]69
SMILES	OpenEye OEToolkits	2.0.7	[S]12[Fe][S]3[Fe]1[S]4[Fe]2[S]56([Fe]34)[Fe]7[S]8[Fe]5[S]9[Fe]8[S]7[Fe]69