calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate

Systemtic Name: calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate Openeye Name: calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate CAS Name: calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate IUPAC Name: calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate Traditional Name: calcium 2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-olate Formula: C24H30CaO2S2 MolecularWeight: 454.7018

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=C(CC(S1)C)C(=CC=C2)[O-].CC1CC2=C(CC(S1)C)C(=CC=C2)[O-].[Ca+2]

Isomeric SMILES

CC1CC2=C(CC(S1)C)C(=CC=C2)[O-].CC1CC2=C(CC(S1)C)C(=CC=C2)[O-].[Ca+2]

InChI

InChI=1S/2C12H16OS.Ca/c2*1-8-6-10-4-3-5-12(13)11(10)7-9(2)14-8;/h2*3-5,8-9,13H,6-7H2,1-2H3;/q;;+2/p-2