16682348 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 17 17 16 8 7 7 7 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 3 3 4 4 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 13 14 14 16 16 17 17 18 13 31 10 15 12 15 7 12 11 29 30 15 11 12 19 20 10 13 14 21 22 23 24 16 17 25 18 26 18 27 28 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 0 5.5981 4.7891 6.0981 4.3292 6.4071 4.5103 4.732 4.732 4.917 5.0981 3.866 5.5981 5.5981 3.866 5.5981 4.732 3.9963 4.0796 4.52 4.1215 5.431 5.3477 6.135 3.3291 6.135 4.732 4.5814 3.7126 1 2.62 4.6284 4.12 5.7078 6.6588 9.1904 5.7078 7.4679 2.62 3.62 8.3814 6.6588 2.12 2.12 5.12 1.12 1.12 0.62 7.8146 7.0219 4.2026 3.5123 8.0347 8.8274 2.43 0.81 0.81 0 9.7568 9.1256 4.6284 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 9 9 13 14 16 17 12 15 7 12 15 13 14 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200046000000000000000000000000016000000030000000000000000001C000001E06180000000C02C5DA24B00080400448AA02217210001200006805101A888130028808202AA153108820002298000888070080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[(2-chlorobenzyl)thio]-1,3,4-oxadiazol-2-yl]ethylamine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12ClN3OS.ClH/c12-9-4-2-1-3-8(9)7-17-11-15-14-10(16-11)5-6-13;/h1-4H,5-7,13H2;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AIUSHWLGTYYSRT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0156386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H13Cl2N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0156386 18 0 0 0 0 0 0 0 2 -1