ISDA: 1OA0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SF3

IUPAC Name: 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 S3

Molecular weight: 319.575

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 7

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{S},3~{R})-1$l^{3},3$l^{3},5-trithia-2$l^{2},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl]iron

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/4Fe.3S
InChIKey	InChI	1.06	QQACTBFBZNWJMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Fe]S[Fe]S[Fe]S[Fe]
SMILES	CACTVS	3.385	[Fe]S[Fe]S[Fe]S[Fe]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe]
SMILES	OpenEye OEToolkits	2.0.7	S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe]