5281881 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 51 52 53 54 55 16 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 20 21 30 30 30 15 50 8 9 12 10 11 13 10 31 32 11 33 34 35 36 37 38 14 39 40 15 41 42 16 43 44 45 46 17 47 18 19 20 22 21 23 25 26 24 48 28 49 27 30 27 51 29 52 53 29 54 55 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 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 16 14 47 17 18 19 1 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 51 52 53 54 55 4.666 9.0602 8.6995 7.6928 9.8622 6.3981 8.1301 7.2641 6.3981 8.1301 7.2641 5.5321 8.9962 5.5321 8.9962 4.666 4.666 5.5321 3.8 5.5321 3.8 6.426 2.9061 7.3321 6.426 2.9061 7.3321 2 2 8.1962 6.8656 7.6626 6.186 5.7875 8.3422 8.7407 7.6626 6.8656 5.32 4.9215 9.2082 9.6067 5.7441 6.1426 8.7841 8.3856 4.1291 6.4188 2.9132 9.8622 6.4188 2.9132 7.8678 1.4643 1.4643 -4.2927 -1.7652 -3.1326 -1.4044 3.7073 0.7073 1.7073 0.2073 1.7073 0.7073 2.2073 0.2073 2.2073 -0.7927 3.2073 -1.2927 -2.2927 -2.7927 -2.7927 -3.7927 -3.7927 -2.258 -2.258 -2.7718 -4.3273 -4.3273 -3.8135 -2.7718 -3.8135 -2.2685 -0.2676 -0.2676 2.2899 1.5997 0.1247 0.815 2.6823 2.6823 0.7899 0.0997 1.6247 2.315 -1.3753 -0.685 3.7899 3.0997 -0.9827 -1.638 -1.638 4.3273 -4.9473 -4.9473 -4.1255 -2.4598 -4.1255 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 20 21 22 23 24 25 26 28 20 22 21 23 25 26 24 28 27 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21804000000000000000000000000000000000003C6881000000000000914000001F04000800000C00E1D8163001830002088002204200000200002008100888180800880A7022A01110942000208000B888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3Z)-3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3<I>Z</I>)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJMYODHXAKYRHW-DVZOWYKESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.16396908 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25F3N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.16396908 30 0 0 0 1 1 0 0 1 -1