ISDA: 5XVD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8JU

IUPAC Name: FE4-S4-O CLUSTER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

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

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

InChI Key: AJECJNIQYNMHJX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe4 O S4

Molecular weight: 367.639

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/4Fe.O.4S
InChIKey	InChI	1.03	RAQKYMZLKKCSFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2
SMILES	CACTVS	3.385	O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3
SMILES	OpenEye OEToolkits	2.0.6	O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3