25146 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 17 16 16 15 8 8 8 8 7 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 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 15 4 10 4 5 6 20 21 13 14 10 13 14 15 24 12 13 16 14 17 25 26 18 27 19 28 19 29 30 22 31 32 23 33 34 35 36 37 38 39 40 1 1 1 2 1 1 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 1 1 1 1 1 10 2 9 15 24 3 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 7.7619 6.7619 7.7619 7.7619 8.7619 7.7619 4.9889 4.9889 5.2619 6.2619 3.732 3.732 4.6783 4.6783 6.7619 2.866 2.866 2 2 9.2619 6.8958 10.2619 6.8958 5.9519 6.8695 6.1793 2.866 2.866 1.4631 1.4631 8.6793 9.3695 6.6838 6.2853 10.2619 10.8819 10.2619 6.2758 6.8958 7.5158 1.6714 -0.0606 0.9394 -0.0606 -0.0606 -1.0606 -0.9499 2.5606 0.8054 0.8054 0.3054 1.3054 0.0007 1.6101 1.6714 -0.1946 1.8054 0.3054 1.3054 -0.9267 -1.5606 -0.9267 -2.5606 1.3423 2.282 1.8835 -0.8146 2.4254 -0.0046 1.6154 -1.1387 -1.5372 -0.978 -1.6683 -1.5467 -0.9267 -0.3067 -2.5606 -3.1806 -2.5606 3 8 8 8 8 8 8 10 11 11 12 16 17 18 15 12 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723802640000000000000000000000000160000000300000000000000058010000001E06000020000C03E5D846B200830001108802215210008200002400000888010804C8082032809511C421086086208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl)isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-chloro-1-(diethoxyphosphinothioylthio)ethyl]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chloranyl-1-diethoxyphosphinothioylsulfanyl-ethyl)isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-chloro-1-(diethoxythiophosphorylthio)ethyl]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUMQYXACQUZOFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.0025151 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17ClNO4PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SC(CCl)N1C(=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 2021.10.14 393.0025151 23 1 0 1 0 0 0 0 1 -1