70702452 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 35 16 8 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 9 5 6 10 7 18 7 11 8 20 21 10 12 13 10 14 22 15 23 16 24 17 25 26 27 28 18 29 19 30 19 31 32 33 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 9 1 10 14 22 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 8.0622 5.4641 6.3301 8.0622 6.3301 4.5981 7.1962 3.732 8.0622 7.1962 6.3301 3.732 2.866 8.9282 7.1962 2.866 2 8.0622 2 4.9966 4.1996 7.5252 5.7932 4.269 2.866 9.2382 9.4651 8.6182 7.1962 2.866 1.4631 8.5991 1.4631 -2.25 0.25 -1.25 0.75 0.75 0.75 0.25 0.25 -1.25 -0.75 1.75 -0.75 0.75 -0.75 2.25 -1.25 0.25 1.75 -0.75 1.225 1.225 -1.56 2.06 -1.06 1.37 -1.2869 -0.44 -0.2131 2.87 -1.87 0.56 2.06 -1.06 8 8 8 8 8 8 3 8 8 8 8 8 8 4 4 5 5 8 8 9 11 12 13 15 16 17 7 18 7 11 12 13 1 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 294 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07220004010000000000000000000000000000000003C400000000000000001C000001E0440000001CC0CC5DE04BE8192081008A803B4774400828020370A3008D83DB864F82820F2E095B1842108608000E8C9171888800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-benzylsulfanyl-2-pyridyl)-2-bromo-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromo-1-[3-(phenylmethylthio)-2-pyridinyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-benzylsulfanylpyridin-2-yl)-2-bromopropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-benzylsulfanylpyridin-2-yl)-2-bromopropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-bromanyl-1-[3-(phenylmethylsulfanyl)pyridin-2-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(benzylthio)-2-pyridyl]-2-bromo-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14BrNOS/c1-11(16)15(18)14-13(8-5-9-17-14)19-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JCZPEINKCNKBRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.99795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14BrNOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.99795 19 1 0 1 0 0 0 0 1 -1