2446553 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 17 16 8 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 20 7 11 19 14 19 34 6 8 12 9 13 8 10 21 10 22 23 15 16 24 25 26 27 28 29 17 18 17 30 18 31 32 33 20 35 36 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 34 35 36 7.1962 5.4641 7.1962 5.4641 2.866 2.866 4.5981 3.732 3.732 4.5981 5.4641 2 2 5.4641 4.5981 6.3301 4.5981 6.3301 6.3301 6.3301 3.732 3.732 5.135 2.31 1.4631 1.69 1.69 1.4631 2.31 4.0611 6.8671 4.0611 6.8671 4.9272 6.1181 5.7196 4 -2 2 2 -2.5 -3.5 -2.5 -2 -4 -3.5 -1 -2 -4 1 -0.5 -0.5 0.5 0.5 2.5 3.5 -1.38 -4.62 -3.81 -1.4631 -1.69 -2.5369 -3.4631 -4.31 -4.5369 -0.81 -0.81 0.81 0.81 2.31 4.0826 3.3923 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 9 11 11 14 14 15 16 6 8 9 8 10 10 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07A2000440000000000000000000000000000000000306000000000000000014000001E06100000000C0B81D84032C182C00008880225525000820000210A10088818006488482022E09191C42008609400E8C8071080800E90040080001000002008010000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[(3,4-dimethylphenyl)thio]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-<I>N</I>-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-N-[4-[(3,4-dimethylphenyl)thio]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16ClNOS/c1-11-3-6-15(9-12(11)2)20-14-7-4-13(5-8-14)18-16(19)10-17/h3-9H,10H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ORXIIDGKDCBEGL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0641130 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16ClNOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)CCl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)CCl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0641130 20 0 0 0 0 0 0 0 1 -1