8831901 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 16 16 8 8 7 7 7 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 5 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 14 15 16 16 16 17 17 17 3 4 6 9 13 15 8 10 14 10 13 14 9 18 19 20 21 11 12 13 15 16 22 17 23 24 25 26 27 28 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 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 6.2778 3.5836 6.7745 5.7745 6.2619 5.3798 5.3958 7.1719 7.1799 5.3958 4.5298 3.5836 4.5298 6.2619 3 3.2729 2 7.3764 7.7835 7.7899 7.3935 6.7988 3.8623 3.0803 2.6836 2 1.38 2 1.3507 -2.0233 2.2186 2.2148 -0.7186 0.8229 -2.2186 -0.2118 0.8298 -0.2186 -0.7186 -0.4139 -1.7186 -1.7186 -1.2186 0.5366 -1.2186 -0.797 -0.1104 0.719 1.4119 -2.0286 0.7293 1.126 0.344 -0.5986 -1.2186 -1.8386 8 8 8 8 8 2 2 11 11 12 13 15 12 13 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000600000000000000000000000000120000000204000000000000040818000001C04004000000C00C5580483818300000AA40202616470C30081600810018810284498082022A0D891840008608000A8C8061000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12lambda6-dithia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12lambda6-dithia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12&lambda;<SUP>6</SUP>-dithia-7,9,13-triazatricyclo[7.4.0.0<SUP>2,6</SUP>]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12lambda6-dithia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12lambda6-dithia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dimethyl-5,12lambda6-dithia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene 12,12-dioxide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11N3O2S2/c1-6-7(2)16-10-8(6)9-12-17(14,15)4-3-13(9)5-11-10/h5H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLDNIZVGKKZUDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.02926895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11N3O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC2=C1C3=NS(=O)(=O)CCN3C=N2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC2=C1C3=NS(=O)(=O)CCN3C=N2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.02926895 17 0 0 0 0 0 0 0 1 -1