17435 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 16 16 15 8 8 8 8 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 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 10 20 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 4.5981 3.5981 4.5981 2.866 4.5981 5.5981 2 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 2 2 5.4641 6.0981 3.732 5.135 2.3291 5.135 2.3291 3.732 1.3894 1.788 2.62 2 1.38 5.7741 6.001 5.1541 5.5611 6.4081 6.635 0.5 1.5 1.5 1.5 2.5 1.5 0 0 -1 0.5 -1.5 -1.5 -2.5 -2.5 -3 2 3 3 0.634 0.62 -1.19 -1.19 -2.81 -2.81 -3.62 2.1077 1.4174 3 3.62 3 2.4631 3.31 3.5369 0.324 0.097 0.944 3 8 8 8 8 8 8 8 9 9 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 324 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 00000371E0703802600000000000000000000000000000000000300000000000000000010000001A04000020000C00A4D802B20880000510880220D2080002000020000008880100008808203280151082200024C00108880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenyl-acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylthio)-2-phenylacetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenyl-ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxythiophosphorylthio)-2-phenyl-acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAMUDJHXFNRLCY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.03058836 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17O4PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.03058836 19 1 0 1 0 0 0 0 1 -1