4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate

Systemtic Name: 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Openeye Name: 4-[(11Z)-3-allyloxy-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate CAS Name: 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate IUPAC Name: 4-[(11Z)-11-ethyl-3-prop-2-enoxy-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Traditional Name: 4-[(11Z)-3-allyloxy-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Formula: C26H26O3S MolecularWeight: 418.54784

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCC=C)SCC3=CC=CC=C31)C4=CC=C(C=C4)O.O

Isomeric SMILES

CC/C/1=C(/C2=C(C=C(C=C2)OCC=C)SCC3=CC=CC=C31)\C4=CC=C(C=C4)O.O

InChI

InChI=1S/C26H24O2S.H2O/c1-3-15-28-21-13-14-24-25(16-21)29-17-19-7-5-6-8-23(19)22(4-2)26(24)18-9-11-20(27)12-10-18;/h3,5-14,16,27H,1,4,15,17H2,2H3;1H2/b26-22-;