3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoic acid; ethanethioic S-acid

Systemtic Name: 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoic acid; ethanethioic S-acid Openeye Name: 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoic acid; ethanethioic S-acid CAS Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid; ethanethioic S-acid IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid; ethanethioic S-acid Traditional Name: 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid; thioacetic acid Formula: C36H56O7S MolecularWeight: 632.89064

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)S.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O

Isomeric SMILES

CC(=O)S.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O

InChI

InChI=1S/2C17H26O3.C2H4OS/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2(3)4/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);1H3,(H,3,4)