56693755 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 16 8 7 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 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 9 20 8 5 8 9 6 7 6 11 12 8 10 21 22 15 16 13 23 14 24 14 25 26 17 27 18 28 19 29 19 30 31 32 33 34 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 3.8 6.3981 4.666 4.666 3.8 3.8 5.5321 5.5321 4.666 6.3981 2.9061 2.9061 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 3.8 4.8781 5.2766 2.9132 2.9132 1.4643 1.4643 5.8612 7.2641 7.2641 8.6671 8.6671 3.18 3.8 4.42 -2 -0.5 -0.5 1.5 -0 1 1 0 -1.5 1.5 -0.5347 1.5347 -0.0208 1.0208 2.5 1 3 1.5 2.5 -3 -2.0826 -1.3923 -1.1546 2.1546 -0.3329 1.3329 2.81 0.38 3.62 1.19 2.81 -3 -3.62 -3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 10 10 11 12 13 15 16 17 18 5 8 6 7 6 11 12 8 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000400000000000000000000000000000000000306080000000000000814000001E04000000000C08819804B2C083000008A803257254008200006102000888012874980860B2C09591942008608600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(methylsulfanylmethyl)-3-phenyl-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(methylthio)methyl]-3-phenyl-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(methylsulfanylmethyl)-3-phenylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(methylsulfanylmethyl)-3-phenylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(methylsulfanylmethyl)-3-phenyl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(methylthio)methyl]-3-phenyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2OS/c1-20-11-18-14-10-6-5-9-13(14)17-15(16(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CZSBLPVZXVWOJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.08268425 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCN1C2=CC=CC=C2N=C(C1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCN1C2=CC=CC=C2N=C(C1=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.08268425 20 0 0 0 0 0 0 0 1 -1