2843335 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 16 17 17 18 18 19 6 13 10 13 4 10 13 6 8 9 20 21 10 11 12 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 31 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 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 3.9538 3.675 2.057 2.366 4.1349 3.5471 2.866 5.1294 3.7281 2.866 2 3.732 3.366 5.7172 4.3159 5.3104 2 3.732 2.866 3.1164 3.0331 5.3816 3.1115 1.4631 4.269 6.3338 4.0637 5.6749 1.4631 4.269 2.866 0.9514 -0.8087 -0.8087 0.1424 2.6739 1.8649 -2.3965 2.5694 3.5875 -1.3965 -2.8965 -2.8965 0.1424 3.3784 4.3965 4.292 -3.8965 -3.8965 -4.3965 2.3109 1.5182 2.003 3.6523 -2.5865 -2.5865 3.3136 4.9629 4.7936 -4.2065 -4.2065 -5.0165 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 5 5 7 7 8 9 11 12 14 15 17 18 10 13 4 10 13 8 9 11 12 14 15 17 18 16 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 265 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073200040000000000000000000000000016000000030600000000000000001D000001E04080000000C0085DA00B00080000448AA02217210009200006C00101A8821200CD80826B2A0B51988310064C80108A98798C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(phenylmethylthio)-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(phenylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzylthio)-5-phenyl-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12N2OS/c1-3-7-12(8-4-1)11-19-15-17-16-14(18-15)13-9-5-2-6-10-13/h1-10H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JQQURXNULCDCHO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.06703418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.06703418 19 0 0 0 0 0 0 0 1 -1