8606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 9 10 12 17 3 1 9 8 11 13 18 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 5.8958 7.2619 7.6279 6.2619 4.9889 4.9889 5.2619 3.732 3.732 2.866 2.866 4.6783 4.6783 2 2 6.7619 3.822 3.822 3.2646 2.4675 2.4675 3.2646 1.4631 1.4631 -1.366 -1.732 -0.366 0 1.7552 -1.7552 0 0.5 -0.5 1 -1 0.8047 -0.8047 0.5 -0.5 -0.866 1.3452 -1.3452 1.475 1.475 -1.475 -1.475 0.81 -0.81 3 3 8 9 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000460000000000000000000000000160000000200000000000000040000000001E06004000000D008180800000020000008800215210000000002000000808010000080000120081000400000084208800031D00000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylsulfanyl)-3<I>a</I>,4,7,7<I>a</I>-tetrahydroisoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LDVVMCZRFWMZSG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.934133 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H8Cl3NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.934133 16 2 0 2 0 0 0 0 1 3