39793 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 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 9 3 4 14 15 6 7 8 10 11 17 12 13 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 14 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 5.4641 4.5981 3.732 5.0981 8.0622 8.9282 8.0622 7.1962 6.3301 9.7942 8.9282 8.9282 7.1962 4.0981 2.866 2 8.9282 7.5252 7.5947 6.7976 5.9316 6.7287 9.4842 10.3312 10.1042 9.5482 8.9282 8.3082 8.6182 9.4651 9.2382 6.8862 6.6592 7.5062 4.635 3.7881 3.5611 3.2646 2.4675 1.69 1.4631 2.31 0.5 0 -0.5 -0.866 0 0.5 -1 0.5 0 -0 1.5 -1.5 -1.5 0.866 0 -0.5 -0.12 -0.69 0.9749 0.9749 -0.4749 -0.4749 -0.5369 -0.31 0.5369 1.5 2.12 1.5 -2.0369 -1.81 -0.9631 -0.9631 -1.81 -2.0369 1.176 1.403 0.556 0.4749 0.4749 0.0369 -0.81 -1.0369 3 2 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 226 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723002400000000000000000000000000000000000000000000000000000000000001E0C000020000828E5C0068200030001100040000000800000000000000000000800000000000000000000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-isopropyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[[ethoxy(methyl)phosphoryl]thio]ethyl]-N-propan-2-yl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-<I>N</I>-propan-2-ylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-yl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[ethoxy(methyl)phosphoryl]thio]ethyl-diisopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJIUCEJQJXNMHV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 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 CCOP(=O)(C)SCCN(C(C)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(C)SCCN(C(C)C)C(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