octyltin(3+); (E)-2-(2-sulfanylethyl)octadec-9-enoate

Systemtic Name: octyltin(3+); (E)-2-(2-sulfanylethyl)octadec-9-enoate Openeye Name: octyltin(3+); (E)-2-(2-sulfanylethyl)octadec-9-enoate CAS Name: (E)-2-(2-mercaptoethyl)-9-octadecenoate; octyltin(3+) IUPAC Name: octyltin(3+); (E)-2-(2-sulfanylethyl)octadec-9-enoate Traditional Name: (E)-2-(2-mercaptoethyl)octadec-9-enoate; octyltin(3+) Formula: C68H128O6S3Sn MolecularWeight: 1256.64532

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCC(CCS)C(=O)[O-].CCCCCCCCC=CCCCCCCC(CCS)C(=O)[O-].CCCCCCCCC=CCCCCCCC(CCS)C(=O)[O-].CCCCCCCC[Sn+3]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCC(C(=O)[O-])CCS.CCCCCCCC/C=C/CCCCCCC(C(=O)[O-])CCS.CCCCCCCC/C=C/CCCCCCC(C(=O)[O-])CCS.CCCCCCCC[Sn+3]

InChI

InChI=1S/3C20H38O2S.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22;1-3-5-7-8-6-4-2;/h3*9-10,19,23H,2-8,11-18H2,1H3,(H,21,22);1,3-8H2,2H3;/q;;;;+3/p-3/b3*10-9+;;