ISDA: 4IUD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S3F

IUPAC Name: oxidized [Fe4-S3] cluster

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe][S-2]2[Fe][SH-2][Fe]12

InChI: InChI=1S/3Fe.HS.2S/h;;;1H;;/q;;;3*-2

InChI Key: LBQMIHHXPZXTNK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe4 O S3

Molecular weight: 335.574

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	(2-$l^{1}-oxidanyl-1$l^{3},3$l^{3},5-trithia-2$l^{3},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl)iron

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/4Fe.H2O.3S/h;;;;1H2;;;/q;;;+1;;;;/p-1
InChIKey	InChI	1.03	ROWMPBKAWWBNCP-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.370	O\|[Fe]\|1S\|2[Fe]S[Fe]\|2S\|1[Fe]
SMILES	CACTVS	3.370	O\|[Fe]\|1S\|2[Fe]S[Fe]\|2S\|1[Fe]
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]
SMILES	OpenEye OEToolkits	1.7.6	[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]