657946 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 16 16 16 8 7 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 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 14 14 15 15 16 17 2 7 13 13 16 28 6 9 18 7 11 12 8 10 13 10 14 15 19 20 21 22 23 24 17 25 16 26 17 27 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 2.5836 2 2.2729 5.274 5.2619 4.3958 3.5298 3.5298 5.2619 4.3958 4.8958 3.8958 2.5836 6.1719 4.3798 5.2778 6.1799 5.7988 4.3589 5.2058 5.4328 3.3589 3.5858 4.4328 6.7052 3.8393 6.718 5.8097 -1.8124 -1.0076 0.7476 2.5616 -1.5076 -2.0076 -1.5076 -0.5076 -0.5076 -0.0076 -2.8737 -2.8737 -0.2029 -0.0008 1.0339 1.5616 1.0408 -1.8176 -3.1837 -3.4106 -2.5637 -2.5637 -3.4106 -3.1837 -0.317 1.3376 1.3487 2.8737 8 8 8 8 8 8 8 8 8 8 8 1 1 2 7 8 9 9 10 14 15 16 2 7 13 8 13 10 14 15 17 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0722000600000000000000000000000000100000000304000000000000058810000001E04100800000C8C81D80032C682C00200840224424000820000212200088800066C88082622C2919384700864D011C8D807B0C0B00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-hydroxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinoline-1-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-hydroxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinoline-1-thione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-hydroxy-4,4-dimethyl-5<I>H</I>-dithiolo[3,4-c]quinoline-1-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-hydroxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinoline-1-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4-dimethyl-8-oxidanyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-hydroxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinoline-1-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11NOS3/c1-12(2)10-9(11(15)17-16-10)7-5-6(14)3-4-8(7)13-12/h3-5,13-14H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWGMTNPSUKZUHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.00027750 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11NOS3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C3=C(N1)C=CC(=C3)O)C(=S)SS2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C3=C(N1)C=CC(=C3)O)C(=S)SS2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.00027750 17 0 0 0 0 0 0 0 1 -1