70638035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 20 17 17 17 16 8 7 6 6 6 6 1 1 1 2 2 4 -1 5 -1 1 3 6 6 7 8 8 9 10 11 11 11 10 12 8 12 9 9 11 10 12 13 14 15 1 1 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 0.6723 1.4239 2.8479 2.29 0.5579 2.5691 0 1.7601 0.9511 1.2601 1.7601 2.2601 1.1401 1.7601 2.3801 3.9679 5.9679 3.9679 6.4679 6.4679 2.2078 1.8988 1.62 2.2078 3.1588 0.62 3.1588 0.62 0 0.62 8 8 8 8 8 6 6 8 9 10 8 12 9 10 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 0000037100622000461008000000000000000000000100000000000000000000000000000000001E0640400001880201C0040200020000008800015010008000000000000000000800402000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromo-5-chloro-2-methyl-isothiazol-3-one;dichloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromo-5-chloro-2-methyl-3-isothiazolone;dichloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromo-5-chloro-2-methyl-1,2-thiazol-3-one;dichloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromo-5-chloro-2-methyl-1,2-thiazol-3-one;dichloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromanyl-5-chloranyl-2-methyl-1,2-thiazol-3-one;dichloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;4-bromo-5-chloro-2-methyl-4-isothiazolin-3-one;dichloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H3BrClNOS.Ca.2ClH/c1-7-4(8)2(5)3(6)9-7;;;/h1H3;;2*1H/q;+2;;/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPWQCARRBLZJRY-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.78102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H3BrCaCl3NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(S1)Cl)Br.[Cl-].[Cl-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(S1)Cl)Br.[Cl-].[Cl-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.78102 12 0 0 0 0 0 0 0 4 -1