29307 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 15 8 8 8 8 7 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 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 32 33 34 35 36 2.6335 3.5471 3.9538 3.1403 4.4606 2.057 2.366 2.866 2.866 3.366 3.675 3.7281 5.2696 2 3.732 2 3.732 3.3214 6.1832 2.866 4.2647 4.1588 4.2421 4.8236 5.6163 1.4631 4.269 3.8878 3.0692 2.755 6.4354 6.7496 5.931 1.4631 4.269 2.866 1.4059 1.8126 0.8991 2.7262 2.2194 -0.861 0.0901 -1.4488 -2.4488 0.0901 -0.861 3.5352 1.6316 -2.9488 -2.9488 -3.9488 -3.9488 4.4488 2.0383 -4.4488 -1.0526 3.0892 3.8819 1.2009 1.1176 -2.6388 -2.6388 4.7009 5.0152 4.1966 1.4719 2.2905 2.6047 -4.2588 -4.2588 -5.0688 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 9 10 14 15 16 17 7 8 10 11 14 15 11 16 17 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E072380240000000000000000000000000016000000030000000000000000001C000001E00040020000C04A19A02328490100110A902A0724200820000242200289821366CDA08273E8095928031C067E01D08C9C798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-[(5-phenyl-3-isoxazolyl)oxy]-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SDMSCIWHRZJSRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.05376616 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16NO4PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.05376616 20 0 0 0 0 0 0 0 1 -1