91771 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 56 57 58 35 16 8 8 6 6 6 6 6 6 6 6 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 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 18 25 18 51 17 7 8 11 36 7 9 12 37 38 39 10 40 41 10 13 14 15 16 17 18 19 42 20 43 22 44 23 45 21 20 46 47 25 26 24 48 24 49 27 28 29 50 31 32 30 52 30 53 54 33 55 34 56 35 57 35 58 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 5 7 8 11 36 3 1 6 7 9 12 37 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 47 48 49 50 51 52 53 54 55 56 57 58 7.2641 4.666 6.3981 4.666 7.2641 6.3981 6.3981 8.1301 7.2641 8.1301 7.2641 5.5321 7.248 9.0401 8.1301 6.3981 4.666 5.5321 8.1461 9.0482 3.8 8.1301 6.3981 7.2641 3.8 2.9061 7.2641 2.9061 2 2 6.3981 8.1301 6.3981 8.1301 7.2641 7.801 5.8612 6.186 5.7875 8.7407 8.3422 6.7076 9.5734 8.6671 5.8612 8.1437 9.5863 8.6671 5.8612 2.9132 6.3981 2.9132 1.4643 1.4643 5.8612 8.6671 5.8612 8.6671 5.56 -4.94 -4.94 -1.94 -1.44 -2.94 -1.94 -1.94 -3.44 -2.94 -0.44 -3.44 -4.4815 -3.4468 0.06 0.06 -2.94 -4.44 -5.0093 -4.4884 -3.44 1.06 1.06 1.56 -4.44 -2.9053 2.56 -4.9747 -3.4192 -4.4608 3.06 3.06 4.06 4.06 4.56 -1.13 -2.63 -1.3574 -2.0477 -2.0477 -1.3574 -4.7853 -3.1307 -0.25 -0.25 -5.6293 -4.7964 1.37 1.37 -2.2854 -5.56 -5.5946 -3.1071 -4.7729 2.75 2.75 4.37 4.37 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 6 9 9 10 11 11 12 12 13 14 15 16 17 19 21 21 22 23 25 26 27 27 28 29 31 32 33 34 18 25 11 12 10 13 14 15 16 17 18 19 20 22 23 21 20 25 26 24 24 28 29 31 32 30 30 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 794 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07830004010000000000000000000000000000000003060C1830000000000C15400001A0440080001AD0480D8003001800002088802A05200000200002428140888190000E8082032A01510802100208000088B970888C08EC2000000001400008400040000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-thiochromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxy-1-benzothiopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxidanyl-thiochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-thiochromen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VSVAQRUUFVBBFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.06021 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H23BrO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.06021 35 2 0 2 0 0 0 0 1 -1