ISDA: 7B97

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TJN

IUPAC Name: hybrid cluster with four iron two oxygen and three sulfur

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

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

InChI Key: FFLRLVOQRRFLQH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe4 O2 S3

Molecular weight: 351.574

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	4-$l^{1}-sulfanyl-3,5-dioxa-1$l^{3},7-dithia-2$l^{2},4$l^{3},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/4Fe.2O.H2S.2S/h;;;;;;1H2;;/q;;;+1;;;;;/p-1
InChIKey	InChI	1.06	DJWRXFCPNDTXJC-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	S.O1[Fe]O[Fe]S[Fe]S[Fe]1
SMILES	CACTVS	3.385	S.O1[Fe]O[Fe]S[Fe]S[Fe]1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	O1[Fe][S]2[Fe]S[Fe]2O[Fe]1[S]
SMILES	OpenEye OEToolkits	3.1.0.0	O1[Fe][S]2[Fe]S[Fe]2O[Fe]1[S]