ISDA: 6O7S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LPJ

IUPAC Name: FE(6)-S(7) CLUSTER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe]2[S-2][Fe]3[S-2]2[Fe]1[S-2]31[Fe]2[S-2][Fe]3[S-2][Fe]1[S-2]32

InChI: InChI=1S/6Fe.7S/q;;;;;;7*-2

InChI Key: SXHXAHGEGOYSPC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe6 S7

Molecular weight: 559.525

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	2,2'-spirobi[2$l^{4},4,6$l^{3},7-tetrathia-1$l^{3},3$l^{3},5$l^{3}-triferratricyclo[3.1.1.0^{3,6}]heptane]

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/6Fe.7S
InChIKey	InChI	1.06	KLKIXVGTRIXICL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe][S]2([Fe]S[Fe]3S[Fe]2S3)[Fe]4S[Fe]1S4
SMILES	CACTVS	3.385	S1[Fe][S]2([Fe]S[Fe]3S[Fe]2S3)[Fe]4S[Fe]1S4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	S1[Fe]2S[Fe]3[S]2[Fe]1S34[Fe]5S[Fe]6[S]5[Fe]4S6
SMILES	OpenEye OEToolkits	3.1.0.0	S1[Fe]2S[Fe]3[S]2[Fe]1S34[Fe]5S[Fe]6[S]5[Fe]4S6