ISDA: 4JC0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FS5

IUPAC Name: IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/8Fe.H2S5.8S/c;;;;;;;;1-3-5-4-2;;;;;;;;/h;;;;;;;;1-2H;;;;;;;;/q;;;;;;;;;8*-2/p-2

InChI Key: RGQGGPPVTXBJMM-UHFFFAOYSA-L

Physiochemical Descriptor:

Formula: Fe8 S13

Molecular weight: 863.605

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/8Fe.H2S5.8S/c;;;;;;;;1-3-5-4-2;;;;;;;;/h;;;;;;;;1-2H;;;;;;;;/q;;;;;;2*+1;;;;;;;;;/p-2
InChIKey	InChI	1.03	FDJYKHODDMRQJF-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.370	S(SS[Fe]12\|S3[Fe]\|4S5\|[Fe]3S1\|[Fe]5S2\|4)SS[Fe]67\|S8[Fe]\|9S\|%10[Fe](S6\|9)\|S7[Fe]8\|%10
SMILES	CACTVS	3.370	S(SS[Fe]12\|S3[Fe]\|4S5\|[Fe]3S1\|[Fe]5S2\|4)SS[Fe]67\|S8[Fe]\|9S\|%10[Fe](S6\|9)\|S7[Fe]8\|%10
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71
SMILES	OpenEye OEToolkits	1.7.6	S(SS[Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)SS[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71