33344 1 2 3 4 5 6 7 8 9 10 11 12 17 16 8 7 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 4 8 5 5 6 7 9 10 11 8 12 1 1 1 2 1 1 1 1 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2 2.2788 4.8479 3.0878 3.8968 3.0878 3.5878 2.5878 2.4678 3.0878 3.7078 3.9522 1.6739 -0.0861 -0.3952 -0.6739 -0.0861 -1.6739 0.8649 0.8649 -1.6739 -2.2939 -1.6739 1.3665 8 8 8 8 8 2 2 4 5 7 4 8 5 7 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180622000440000000000000000000000000100000000000000000000000000000000001E0600400000080281C0040200020000008800215210008000000000000000000800400000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-chloro-2-methyl-isothiazol-3-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-chloro-2-methyl-3-isothiazolone IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-chloro-2-methyl-1,2-thiazol-3-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-chloranyl-2-methyl-1,2-thiazol-3-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-chloro-2-methyl-4-isothiazolin-3-one InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 DHNRXBZYEKSXIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 148.970212 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H4ClNOS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 149.59866 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=O)C=C(S1)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=O)C=C(S1)Cl Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 45.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 148.970212 8 0 0 0 0 0 0 0 1 1