2194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 14 14 14 2 6 13 13 9 14 6 7 8 12 10 15 11 16 10 11 17 18 13 19 20 21 22 1 1 1 2 1 1 1 2 1 2 1 1 2 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 2.057 2.366 3.9538 2.866 2.866 2.866 3.732 2 2.866 3.732 2 3.675 3.366 2 4.269 1.4631 4.269 1.4631 4.2647 1.69 1.4631 2.31 1.6639 2.6149 3.4239 -2.9239 0.0761 1.0761 -0.4239 -0.4239 -1.9239 -1.4239 -1.4239 1.6639 2.6149 -3.4239 -0.1139 -0.1139 -1.7339 -1.7339 1.4723 -2.887 -3.7339 -3.9609 8 8 8 8 8 8 8 8 8 8 8 1 1 2 5 5 6 7 8 9 9 12 2 6 13 7 8 12 10 11 10 11 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000600000000000000000000000000100000000300000000000000000010000001A04000000000C0480D8023206800004008402204200000208002020000888000608880C262284311A80302024C01108A80780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)dithiole-3-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-dithiolethione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)dithiole-3-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)dithiole-3-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-1,2-dithiole-3-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)dithiole-3-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KYLIZBIRMBGUOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.97372840 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H8OS3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC(=S)SS2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC(=S)SS2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.97372840 14 0 0 0 0 0 0 0 1 1