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sodium 6,8-bis(1,3-benzothiazol-2-ylsulfanyl)octanoate

sodium 6,8-bis(1,3-benzothiazol-2-ylsulfanyl)octanoate

Systemtic Name:sodium 6,8-bis(1,3-benzothiazol-2-ylsulfanyl)octanoate
Openeye Name:sodium 6,8-bis(1,3-benzothiazol-2-ylsulfanyl)octanoate
CAS Name:sodium 6,8-bis(1,3-benzothiazol-2-ylthio)octanoate
IUPAC Name:sodium 6,8-bis(1,3-benzothiazol-2-ylsulfanyl)octanoate
Traditional Name:sodium 6,8-bis(1,3-benzothiazol-2-ylthio)caprylate
Formula: C22H21N2NaO2S4
MolecularWeight: 496.66411
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCCC(CCCCC(=O)[O-])SC3=NC4=CC=CC=C4S3.[Na+]


Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCCC(CCCCC(=O)[O-])SC3=NC4=CC=CC=C4S3.[Na+]


InChI

InChI=1S/C22H22N2O2S4.Na/c25-20(26)12-6-1-7-15(28-22-24-17-9-3-5-11-19(17)30-22)13-14-27-21-23-16-8-2-4-10-18(16)29-21;/h2-5,8-11,15H,1,6-7,12-14H2,(H,25,26);/q;+1/p-1


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