86412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 6 6 6 7 8 9 9 10 10 11 13 13 13 5 7 12 13 12 5 8 7 9 12 8 10 11 14 11 15 16 17 18 19 1 1 1 1 2 2 1 2 1 1 1 2 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 4.6783 2 3.732 4.6783 5.2619 2.866 3.732 3.732 2 2.866 2 2.866 2 1.4631 2.866 1.4631 2.62 2 1.38 -0.4453 1.25 1.25 -2.0547 -1.25 -0.25 -0.75 -1.75 -0.75 -2.25 -1.75 0.75 2.25 -0.44 -2.87 -2.06 2.25 2.87 2.25 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 8 9 10 5 7 5 8 7 9 8 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073200060000000000000000000000000016000000030000000000000005801F000001E04084000000C0881DE00B2C1B0000008AE03247240008324102402101898353064D80820B2A0959180210060800008C9871C88008E00000040000401000000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-methyl 1,2,3-benzothiadiazole-7-carbothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3-benzothiadiazole-7-carbothioic acid S-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>S</I>-methyl 1,2,3-benzothiadiazole-7-carbothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-methyl 1,2,3-benzothiadiazole-7-carbothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-methyl 1,2,3-benzothiadiazole-7-carbothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3-benzothiadiazole-7-carbothioic acid S-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UELITFHSCLAHKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.99215517 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H6N2OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC(=O)C1=C2C(=CC=C1)N=NS2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC(=O)C1=C2C(=CC=C1)N=NS2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.99215517 13 0 0 0 0 0 0 0 1 -1