ISDA: 7MJW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZKP

IUPAC Name: FE3-S4 methylated 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: C H3 Fe3 S4

Molecular weight: 310.830

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/CH3S.3Fe.3S/c1-2;;;;;;/h1H3;;;;;;
InChIKey	InChI	1.03	NMYMZQNZHUHIMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CS[Fe]1S[Fe]S[Fe]S1
SMILES	CACTVS	3.385	CS[Fe]1S[Fe]S[Fe]S1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[S]1[Fe]2S[Fe]3[S]2[Fe]1S3
SMILES	OpenEye OEToolkits	2.0.7	C[S]1[Fe]2S[Fe]3[S]2[Fe]1S3