71195 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 16 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 10 12 5 32 17 23 11 21 22 6 7 8 9 24 25 10 13 12 14 11 26 27 15 28 29 16 17 30 18 31 19 33 20 34 19 20 35 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 8 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 44 45 46 4.666 4.166 8.1962 4.666 4.666 5.166 5.5321 3.8 4.666 5.5321 5.166 3.8 6.426 2.9061 6.426 2.9061 7.3321 2 7.3321 2 5.166 3.666 9.0641 5.641 5.641 4.1911 4.1911 5.641 5.641 6.4188 2.9132 3.546 6.4188 2.9132 1.4643 7.8678 1.4643 5.703 5.476 4.6291 3.666 3.046 3.666 8.7562 9.6022 9.372 -3.1477 -0.2817 -1.1236 2.3164 -1.1477 -0.2817 -1.6477 -1.6477 0.5843 -2.6477 1.4503 -2.6477 -1.1131 -1.1131 -3.1824 -3.1824 -1.6269 -1.6269 -2.6686 -2.6686 3.1824 2.3164 -1.6202 -0.6802 0.1168 0.9828 0.1858 1.0518 1.8489 -0.4931 -0.4931 -0.2817 -3.8024 -3.8024 -1.3148 -2.9806 -2.9806 2.8724 3.7193 3.4924 2.9364 2.3164 1.6964 -2.1584 -1.9282 -1.0821 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 8 10 12 13 14 15 16 17 18 2 10 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 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 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 00000371E07A3000400000000000000000000000000000000000346080000000000000914000001E04000800000C44C1D8063207830006088002204200000208002028100888180E08880C2622A4B11A84702024C01128B807F0C0F00E80800100000400000100020000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxy-9-thioxanthenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LAYVFLWAVIGDLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.14495015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.14495015 23 1 0 1 0 0 0 0 1 -1