70638574 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 17 17 16 12 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 2 -1 4 2 3 3 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 6 16 11 7 11 8 17 18 9 10 12 19 13 20 14 15 21 15 22 16 23 24 25 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 6.4683 8.2003 3.1825 7.3343 1.6304 2.269 1.403 1.403 0.5369 2.269 2.3735 0.5369 2.269 3.3517 1.403 3.8517 1.1909 0.7924 0 2.8059 0 2.8059 3.6038 1.403 4.4683 3.1944 3.1944 3.7133 2.6944 5.7836 4.12 3.62 2.62 2.12 2.12 5.1145 1.12 1.12 5.3224 0.62 4.4564 4.2026 3.5123 2.43 2.43 0.81 0.81 5.8888 0 4.3916 8 8 8 8 8 8 8 8 8 8 8 3 3 6 8 8 9 10 11 12 13 14 6 16 11 9 10 12 13 14 15 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0722000460020000000000000000000000100000000300000000000000000010000001E04004000000C00C5D804B000820000008802215210008200002000000888000804C80820228091118420086086008888871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-benzylisothiazol-3-one;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-(phenylmethyl)-3-isothiazolone;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-benzyl-1,2-thiazol-3-one;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-benzyl-1,2-thiazol-3-one;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-(phenylmethyl)-1,2-thiazol-3-one;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;2-benzyl-4-isothiazolin-3-one;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H9NOS.2ClH.Mg/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;;;/h1-7H,8H2;2*1H;/q;;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRAVVZKLGOVGTN-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.9632322 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H9Cl2MgNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.46 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg+2].[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg+2].[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.9632322 16 0 0 0 0 0 0 0 4 -1