6531 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 41 42 43 44 45 46 47 48 49 50 16 16 16 16 15 15 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 13 6 14 5 6 9 10 11 12 13 15 14 16 17 18 19 20 14 25 26 16 27 28 29 30 21 31 32 22 33 34 23 35 36 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 7 14 25 3 1 14 2 8 13 26 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 41 42 43 44 45 46 47 48 49 50 7.1962 5.4641 8.5622 5.0981 8.0622 4.5981 8.0622 6.3301 8.9282 7.5622 3.732 4.0981 7.1962 6.3301 8.0622 7.1962 8.9282 6.5622 2.866 4.5981 9.7942 6.0622 2 4.0981 6.6592 5.7932 8.2742 8.6728 6.7976 7.5947 8.7162 8.3176 5.9796 6.6698 3.2646 2.4675 5.073 5.073 10.1042 10.3312 9.4842 6.5991 5.7522 5.5252 1.69 1.4631 2.31 4.635 3.7881 3.5611 0.25 -0.75 -0.116 -2.116 0.75 -1.25 -1.25 -2.25 1.25 1.616 -1.75 -0.384 -0.75 -1.25 -2.25 -2.75 2.25 1.616 -1.25 0.4821 2.75 2.482 -1.75 1.3481 -0.44 -1.56 -2.8326 -2.1423 -3.225 -3.225 2.8326 2.1423 1.404 1.0054 -0.7751 -0.7751 0.0835 0.8806 2.2131 3.06 3.2869 2.792 3.019 2.172 -1.2131 -2.06 -2.2869 1.6581 1.885 1.0381 3 3 13 14 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703803700000000000000000000000000000000000240000000000000000000000001A04000020000000A4C0028200000005100000000000000000000000000000000000000100000000000200000000000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[3-(diethoxyphosphinothioylthio)-1,4-dioxan-2-yl]thio]-diethoxy-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[3-(diethoxythiophosphorylthio)-1,4-dioxan-2-yl]thio]-diethoxy-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VBKKVDGJXVOLNE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.00874723 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H26O6P2S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 170 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.00874723 24 2 0 2 0 0 0 0 1 -1