24759796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 30 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 -1 7 -1 2 3 4 4 5 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 20 21 15 42 17 43 8 9 20 22 21 23 11 12 13 14 15 16 30 31 32 33 34 35 36 37 38 18 17 39 19 19 40 41 24 25 26 44 27 45 28 46 29 47 28 48 29 49 50 51 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8.5991 6.001 8.5991 0.5369 4.001 7.7331 8.5991 7.7331 9.4651 2.269 2.269 2.269 3.269 1.269 1.403 3.135 3.135 1.403 2.269 6.8671 9.4651 8.5991 10.3312 6.8671 10.3312 8.5991 11.1972 7.7331 11.1972 2.889 2.269 1.649 3.269 3.889 3.269 1.269 0.649 1.269 3.672 0.866 2.269 0 4.001 9.136 10.3312 6.3301 10.3312 9.136 11.7341 7.7331 11.7341 3.62 5.12 0.62 3.87 1.87 4.12 2.62 5.12 2.12 4.87 3.87 5.87 4.87 4.87 3.37 3.37 2.37 2.37 1.87 5.62 1.12 5.62 2.62 6.62 0.62 6.62 2.12 7.12 1.12 5.87 6.49 5.87 4.25 4.87 5.49 5.49 4.87 4.25 3.68 2.06 1.25 3.56 1.25 5.31 3.24 6.93 0 6.93 2.43 7.74 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 15 16 17 18 20 21 22 23 24 25 26 27 20 22 21 23 15 16 18 17 19 19 24 25 26 27 28 29 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800600000020000000000000000000000000000304080000000000000010000001E04040800000E04C1D8043206821002008402204640008200002022082888000E088808262282111280700024C011089807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-tert-butylbenzene-1,4-diol;1-oxidopyridine-2-thione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-tert-butylbenzene-1,4-diol;1-oxido-2-pyridinethione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-<I>tert</I>-butylbenzene-1,4-diol;1-oxidopyridine-2-thione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-tert-butylbenzene-1,4-diol;1-oxidopyridine-2-thione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-tert-butylbenzene-1,4-diol;1-oxidanidylpyridine-2-thione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2-tert-butylhydroquinone;1-oxidopyridine-2-thione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H14O2.2C5H4NOS.Zn/c1-10(2,3)8-6-7(11)4-5-9(8)12;2*7-6-4-2-1-3-5(6)8;/h4-6,11-12H,1-3H3;2*1-4H;/q;2*-1;+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDMHDAKHPQCJKM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.031241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22N2O4S2Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.031241 29 0 0 0 0 0 0 0 4 -1