(3S)-4-(4-bromanyl-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: (3S)-4-(4-bromanyl-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-4-(4-bromo-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-4-(4-bromo-2-methyl-phenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Formula: C15H20BrNO4S2 MolecularWeight: 422.3576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCSC(C2C(=O)O)(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCSC([C@@H]2C(=O)O)(C)C

InChI

InChI=1S/C15H20BrNO4S2/c1-10-9-11(16)5-6-12(10)23(20,21)17-7-4-8-22-15(2,3)13(17)14(18)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1