23665756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 11 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 8 14 3 16 16 6 15 7 8 9 11 10 12 17 12 18 13 19 20 15 21 16 22 23 24 1 1 7 1 2 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 3.732 2 2 3.732 5.492 4.5981 4.5981 3.732 3.732 2.866 5.492 2.866 6.3981 2.866 6.3981 2.866 3.732 2.3291 5.4848 2.3291 6.9338 2.654 2.2554 6.9338 -0.0173 -3.0173 -2.0173 -2.0173 0.948 1.4827 2.4827 0.9827 2.9827 1.4827 3.0173 2.4827 2.5035 -0.5173 1.4619 -1.5173 3.6027 1.1727 3.6373 2.7927 2.8156 0.0653 -0.625 1.1498 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 9 10 11 13 6 15 7 8 9 11 10 12 12 13 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230204000000000000000000000000000000000003C4000000000000000B1F000001E04000000000C08C5DE04BCC9F2081008A80334F74C00828020310A3008D83C3864980820E2E09191842008608000E8C8071080800E00000080000201000000010000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(8-quinolylsulfanyl)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(8-quinolinylthio)acetate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-8-ylsulfanylacetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-8-ylsulfanylacetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-quinolin-8-ylsulfanylethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(8-quinolylthio)acetate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H9NO2S.Na/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BAEXGNJDQFRCIC-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.01734395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H8NNaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)SCC(=O)[O-])N=CC=C2.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)SCC(=O)[O-])N=CC=C2.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.01734395 16 0 0 0 0 0 0 0 2 -1