4-ethyl-2-sulfanyl-octanoate; (3-methoxy-3-oxidanylidene-propyl)tin(3+); disulfide

Systemtic Name: 4-ethyl-2-sulfanyl-octanoate; (3-methoxy-3-oxidanylidene-propyl)tin(3+); disulfide Openeye Name: 4-ethyl-2-sulfanyl-octanoate; (3-methoxy-3-oxo-propyl)tin(3+); disulfide CAS Name: 4-ethyl-2-mercaptooctanoate; (3-methoxy-3-oxopropyl)tin(3+); disulfide IUPAC Name: 4-ethyl-2-sulfanyloctanoate; (3-methoxy-3-oxopropyl)tin(3+); disulfide Traditional Name: 4-ethyl-2-mercapto-caprylate; (3-keto-3-methoxy-propyl)tin(3+); disulfide Formula: C48H90O12S6Sn2-2 MolecularWeight: 1289.031

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.COC(=O)CC[Sn+3].COC(=O)CC[Sn+3].[S-2].[S-2]

Isomeric SMILES

CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.CCCCC(CC)CC(C(=O)[O-])S.COC(=O)CC[Sn+3].COC(=O)CC[Sn+3].[S-2].[S-2]

InChI

InChI=1S/4C10H20O2S.2C4H7O2.2S.2Sn/c4*1-3-5-6-8(4-2)7-9(13)10(11)12;2*1-3-4(5)6-2;;;;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3H2,2H3;;;;/q;;;;;;2*-2;2*+3/p-4