carbon monoxide; iron; (3S,4S,5R)-3-methoxy-5-methyl-4-(oxidanylidenemethyl)cyclohexan-1-one; propane-1-thiolate

Systemtic Name: carbon monoxide; iron; (3S,4S,5R)-3-methoxy-5-methyl-4-(oxidanylidenemethyl)cyclohexan-1-one; propane-1-thiolate Openeye Name: carbon monoxide; iron; (3S,4S,5R)-3-methoxy-5-methyl-4-(oxomethyl)cyclohexanone; propane-1-thiolate CAS Name: carbon monoxide; iron; (3S,4S,5R)-3-methoxy-5-methyl-4-(oxomethyl)-1-cyclohexanone; 1-propanethiolate IUPAC Name: carbon monoxide; iron; (3S,4S,5R)-3-methoxy-5-methyl-4-(oxomethyl)cyclohexan-1-one; propane-1-thiolate Traditional Name: carbon monoxide; iron; (3S,4S,5R)-4-(ketomethyl)-3-methoxy-5-methyl-cyclohexanone; propane-1-thiolate Formula: C18H20Fe2O9S-2 MolecularWeight: 524.101

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Descriptors Computed from Structure

Canonical SMILES:

CCC[S-].CC1CC(=O)CC(C1[C-]=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe]

Isomeric SMILES

CCC[S-].C[C@@H]1CC(=O)C[C@@H]([C@H]1[C-]=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe]

InChI

InChI=1S/C9H13O3.C3H8S.6CO.2Fe/c1-6-3-7(11)4-9(12-2)8(6)5-10;1-2-3-4;6*1-2;;/h6,8-9H,3-4H2,1-2H3;4H,2-3H2,1H3;;;;;;;;/q-1;;;;;;;;;/p-1/t6-,8+,9+;;;;;;;;;/m1........./s1