1944110 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 16 8 7 7 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 2 2 3 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 7 8 9 14 5 7 20 6 7 6 10 11 9 21 22 23 24 12 25 13 26 13 27 28 15 16 17 29 18 30 19 31 19 32 33 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 6.2619 8.2619 4.6783 4.6783 3.732 3.732 5.2619 6.7619 7.7619 2.866 2.866 2 2 9.2619 9.7619 9.7619 10.7619 10.7619 11.2619 4.8709 6.1793 6.8695 8.3445 7.6542 2.866 2.866 1.4631 1.4631 9.4519 9.4519 11.0719 11.0719 11.8819 0.602 -1.13 1.4067 -0.2027 1.102 0.102 0.602 -0.264 -0.264 1.602 -0.398 1.102 0.102 -1.13 -0.264 -1.9961 -0.264 -1.9961 -1.13 1.9961 -0.4761 -0.8746 -0.052 0.3466 2.222 -1.018 1.412 -0.208 0.2729 -2.533 0.2729 -2.533 -1.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 10 11 12 14 14 15 16 17 18 5 7 6 7 6 10 11 12 13 13 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 271 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200040000000000000000000000000016000000030600000000000005801F400001E0410000000080CA5D602B1D6B6C99408A0012462640082DA2DE132B0099920367C988C6EA2C4B99B963828ECD01348E8279040000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylsulfanyl)-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylthio)-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylsulfanyl)-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylsulfanyl)-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylsulfanyl)-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenoxyethylthio)-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UEYUFQWEHMSHIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.08268425 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCCSC2=NC3=CC=CC=C3N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCCSC2=NC3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.08268425 19 0 0 0 0 0 0 0 1 -1