559673 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 16 15 8 8 7 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 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 12 3 4 13 6 11 14 15 7 8 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 29 30 31 32 33 16 34 35 17 36 37 38 39 40 41 42 43 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 1 1 2 1 3 4 13 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 4.5411 3.675 2.809 4.175 5.4071 2.809 2 3.618 2.309 3.309 5.4071 4.5411 3.175 6.2731 4.5411 6.2731 4.5411 3.3614 1.69 1.4336 4.1844 3.928 1.7026 2.3738 3.2442 3.9155 5.6192 6.0177 4.329 3.9305 3.712 2.865 2.6381 6.4852 6.8837 3.9305 4.329 6.8931 6.2731 5.6531 5.1611 4.5411 3.9211 -0.2306 -0.7306 -1.2306 -1.5966 2.2694 -2.2306 -2.8184 -2.8184 -3.7694 -3.7694 1.2694 0.7694 0.1354 2.7694 2.7694 3.7694 3.7694 -1.9491 -2.2814 -3.0705 -3.0705 -2.2814 -3.8983 -4.386 -4.386 -3.8983 0.6868 1.3771 1.352 0.6618 0.4454 0.6724 -0.1746 2.1868 2.8771 2.8771 2.1868 3.7694 4.3894 3.7694 3.7694 4.3894 3.7694 3 2 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 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 00000371E0723002400000000000000000000000000180000000000000000000000000000000001E0C000020000814E5C0068200030001100040000000800000000000000000000800000000020000000000000400008000008000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[cyclopentoxy(methyl)phosphoryl]sulfanyl-N,N-diethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[cyclopentyloxy(methyl)phosphoryl]thio]-N,N-diethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-<I>N</I>,<I>N</I>-diethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N-diethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[cyclopentoxy(methyl)phosphoryl]thio]ethyl-diethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H26NO2PS/c1-4-13(5-2)10-11-17-16(3,14)15-12-8-6-7-9-12/h12H,4-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMVOUPZOZITGTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.14218724 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H26NO2PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCSP(=O)(C)OC1CCCC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCSP(=O)(C)OC1CCCC1 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 2021.10.14 279.14218724 17 1 0 1 0 0 0 0 1 -1