178033 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 16 15 8 8 7 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 2 3 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 8 3 4 16 11 6 9 10 8 17 18 11 12 13 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1 1 1 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 2 1 3 4 16 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 6.3301 7.1962 8.0622 7.6962 3.732 4.5981 9.7942 5.4641 2.866 3.732 8.9282 10.6603 9.7942 2 2.866 6.6962 4.1996 4.9966 9.2573 5.8626 5.0656 2.4675 3.2646 4.3426 3.9441 8.5297 9.3267 10.3503 11.1972 10.9703 10.4142 9.7942 9.1742 2.31 1.4631 1.69 3.176 2.3291 2.556 7.2331 6.3862 6.1592 -0.817 -0.317 0.183 -1.183 -0.317 -0.817 0.183 -0.317 -0.817 0.683 -0.317 -0.317 1.183 -0.317 1.183 0.549 -1.2919 -1.2919 0.493 0.158 0.158 -1.2919 -1.2919 0.5754 1.2656 -0.7919 -0.7919 -0.8539 -0.627 0.2199 1.183 1.803 1.183 0.2199 -0.007 -0.8539 1.72 1.493 0.6461 0.859 1.086 0.239 3 2 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723002400000000000000000000000000000000000000000000000000000000000001E0C000020000D00E5C0068200030001100040000000800000000000000000000800000000000000000000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-2-[isobutoxy(methyl)phosphoryl]sulfanyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-2-[[methyl(2-methylpropoxy)phosphoryl]thio]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl-[2-[[isobutoxy(methyl)phosphoryl]thio]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MNLAVFKVRUQAKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.14218724 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H26NO2PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCSP(=O)(C)OCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCSP(=O)(C)OCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.14218724 16 1 0 1 0 0 0 0 1 -1