60193183 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 16 8 8 8 7 7 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 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 4 5 15 11 34 8 9 12 8 9 10 25 11 26 12 27 13 14 28 29 16 17 18 30 31 32 33 19 35 20 21 19 36 37 22 38 23 39 24 40 24 41 42 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 10 9 25 2 1 8 5 7 11 26 1 1 9 5 7 12 27 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 34 35 36 37 38 39 40 41 42 5.4641 3.257 6.4641 4.4641 5.4641 8.1712 5.4641 4.757 6.1712 5.4641 3.757 7.1712 4.5981 6.3301 5.4641 4.5981 3.732 6.3301 5.4641 3.732 2.866 2.866 2 2 6.2494 4.5197 6.4085 3.1744 3.8647 6.8671 6.0841 5.4641 4.8441 2.637 4.0611 6.8671 5.4641 4.269 2.866 2.866 1.4631 1.4631 2.2071 1.366 2.2071 2.2071 1.2071 0.5 -0.2071 0.5 0.5 -1.2071 0.5 0.5 -1.7071 -1.7071 3.2071 -2.7071 -1.2071 -2.7071 -3.2071 -0.2071 -1.7071 0.2929 -1.2071 -0.2071 -0.5324 1.0728 1.0728 0.2879 -0.1106 -1.3971 3.2071 3.8271 3.2071 1.366 -3.0171 -3.0171 -3.8271 0.1029 -2.3271 0.9129 -1.5171 0.1029 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 10 13 14 16 17 17 18 20 21 22 23 25 11 12 13 14 16 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000580000000000306000000000000000014000001E04004800000D28E19806B200820002029006204200700200002000000888000800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-mesyl-4-methylol-3-(2-phenylphenyl)azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O3S/c1-24(22,23)20-16(11-19)18(17(20)12-21)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-18,21H,12H2,1H3/t16-,17-,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUAMIHNDPPLAKR-KURKYZTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.10381361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)N1C(C(C1C#N)C2=CC=CC=C2C3=CC=CC=C3)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=CC=C2C3=CC=CC=C3)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.10381361 24 3 3 0 0 0 0 0 1 -1