4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid

Systemtic Name: 4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid Openeye Name: 4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid CAS Name: 4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid IUPAC Name: 4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid Traditional Name: 4-[(E)-2-(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid Formula: C21H22O2S MolecularWeight: 338.46318

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C=CC(=C2)C(=CC3=CC=C(C=C3)C(=O)O)C)SC1

Isomeric SMILES

CC1CCC2=C(C=CC(=C2)/C(=C/C3=CC=C(C=C3)C(=O)O)/C)SC1

InChI

InChI=1S/C21H22O2S/c1-14-3-6-19-12-18(9-10-20(19)24-13-14)15(2)11-16-4-7-17(8-5-16)21(22)23/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,22,23)/b15-11+