12901 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 16 16 15 8 8 8 8 7 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 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 13 3 6 7 11 12 18 19 11 12 13 10 11 14 12 15 20 21 16 22 17 23 17 24 25 26 27 28 29 30 31 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 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 25 26 27 28 29 30 31 6.7619 7.7619 7.7619 4.9889 4.9889 8.7619 7.7619 5.2619 3.732 3.732 4.6783 4.6783 6.2619 2.866 2.866 2 2 9.2619 6.8958 6.8445 6.1542 2.866 2.866 1.4631 1.4631 8.7249 9.5719 9.7988 6.5858 6.3589 7.2058 -0.5606 0.4394 -0.5606 2.0606 -1.4499 -0.5606 -1.5606 0.3054 0.8054 -0.1946 1.1101 -0.4993 0.3054 1.3054 -0.6946 0.8054 -0.1946 -1.4267 -2.0606 0.5174 0.916 1.9254 -1.3146 1.1154 -0.5046 -1.7367 -1.9636 -1.1167 -1.5237 -2.3706 -2.5976 8 8 8 8 8 8 9 9 10 14 15 16 10 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723802600000000000000000000000000160000000300000000000000058010000001E04000020000C00819806B200830001108802215210008200002400000888010804C80820328095118421086086208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(dimethoxyphosphinothioylthio)methyl]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(dimethoxythiophosphorylthio)methyl]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LMNZTLDVJIUSHT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.99453721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12NO4PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.99453721 19 0 0 0 0 0 0 0 1 -1