(3R)-6-bromanyl-3-(4-methylphenyl)sulfanyl-3-(pyrrolidin-1-ium-1-ylmethyl)-2H-chromen-4-one

Systemtic Name: (3R)-6-bromanyl-3-(4-methylphenyl)sulfanyl-3-(pyrrolidin-1-ium-1-ylmethyl)-2H-chromen-4-one Openeye Name: (3R)-6-bromo-3-(p-tolylsulfanyl)-3-(pyrrolidin-1-ium-1-ylmethyl)chroman-4-one CAS Name: (3R)-6-bromo-3-[(4-methylphenyl)thio]-3-(1-pyrrolidin-1-iumylmethyl)-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name: (3R)-6-bromo-3-(4-methylphenyl)sulfanyl-3-(pyrrolidin-1-ium-1-ylmethyl)-2H-chromen-4-one Traditional Name: (3R)-6-bromo-3-(p-tolylthio)-3-(pyrrolidin-1-ium-1-ylmethyl)chroman-4-one Formula: C21H23BrNO2S+ MolecularWeight: 433.38182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2(COC3=C(C2=O)C=C(C=C3)Br)C[NH+]4CCCC4

Isomeric SMILES

CC1=CC=C(C=C1)S[C@@]2(COC3=C(C2=O)C=C(C=C3)Br)C[NH+]4CCCC4

InChI

InChI=1S/C21H22BrNO2S/c1-15-4-7-17(8-5-15)26-21(13-23-10-2-3-11-23)14-25-19-9-6-16(22)12-18(19)20(21)24/h4-9,12H,2-3,10-11,13-14H2,1H3/p+1/t21-/m1/s1