2-acetamido-3-(3-bromanyl-6-oxidanyl-cyclohexa-2,4-dien-1-yl)sulfanyl-propanoic acid

Systemtic Name: 2-acetamido-3-(3-bromanyl-6-oxidanyl-cyclohexa-2,4-dien-1-yl)sulfanyl-propanoic acid Openeye Name: 2-acetamido-3-(3-bromo-6-hydroxy-cyclohexa-2,4-dien-1-yl)sulfanyl-propanoic acid CAS Name: 2-acetamido-3-[(3-bromo-6-hydroxy-1-cyclohexa-2,4-dienyl)thio]propanoic acid IUPAC Name: 2-acetamido-3-(3-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid Traditional Name: 2-acetamido-3-[(3-bromo-6-hydroxy-cyclohexa-2,4-dien-1-yl)thio]propionic acid Formula: C11H14BrNO4S MolecularWeight: 336.20216

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1C=C(C=CC1O)Br)C(=O)O

Isomeric SMILES

CC(=O)NC(CSC1C=C(C=CC1O)Br)C(=O)O

InChI

InChI=1S/C11H14BrNO4S/c1-6(14)13-8(11(16)17)5-18-10-4-7(12)2-3-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)