4004 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 16 16 15 8 8 8 8 8 8 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 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 1 2 1 1 1 1 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 10 1 11 12 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 37 38 4.5981 4.232 3.732 7.1962 6.3301 2.866 3.232 6.3301 7.1962 5.4641 5.4641 6.3301 6.3301 8.0622 7.1962 8.9282 7.1962 2 3.732 4.9272 4.8535 5.252 8.4607 7.6636 7.8067 7.4082 8.6182 9.4651 9.2382 6.5762 7.1962 7.8162 2.31 1.4631 1.69 4.269 4.042 3.1951 1.634 0.2679 1.134 1.134 -1.366 0.634 2 2.634 0.134 1.134 0.134 1.634 -0.366 1.634 -1.866 1.134 -2.866 1.134 2.866 0.824 0.2416 -0.4486 2.1089 2.1089 -1.9737 -1.2834 0.597 0.824 1.6709 -2.866 -3.486 -2.866 1.6709 1.444 0.597 2.556 3.403 3.176 3 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 341 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703802600000000000000000000000000000000000000000000000000000000000001A04000020000800A4C0028208000005100800009008000000000000000000010000000000100000000200000400000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxyphosphinothioylthio)butanedioic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethoxythiophosphorylthio)succinic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXSJBGJIGXNWCI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.03606767 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H19O6PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.03606767 19 1 0 1 0 0 0 0 1 -1