722646 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 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 8 6 7 6 7 16 9 10 11 12 17 18 19 20 21 22 13 23 14 24 15 25 15 26 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 26 2.866 2.866 2.866 4.5981 3.732 3.732 4.5981 2.866 4.5981 5.4641 2 3.732 2 3.732 2.866 3.732 4.9081 5.135 4.2881 5.7741 6.001 5.1541 1.4631 4.269 1.4631 4.269 -3 1 3 0 1.5 2.5 1 0 3 1.5 -0.5 -0.5 -1.5 -1.5 -2 0.88 2.4631 3.31 3.5369 0.9631 1.81 2.0369 -0.19 -0.19 -1.81 -1.81 8 8 8 8 8 8 8 8 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0703000440000000000000000000000000000000000300000000000000000010000001A0600000000080684D020B201800000088800A0520000020000200D10088819000288082032A913108020002080002888070000000000020000000000000004000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(4-chlorophenyl)sulfanylpentane-2,4-dione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-[(4-chlorophenyl)thio]pentane-2,4-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(4-chlorophenyl)sulfanylpentane-2,4-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(4-chlorophenyl)sulfanylpentane-2,4-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-[(4-chlorophenyl)thio]pentane-2,4-dione InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 GJLNLPQGSJDWOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 242.016828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H11ClO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 242.72184 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)C(C(=O)C)SC1=CC=C(C=C1)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)C(C(=O)C)SC1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 59.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 242.016828 15 0 0 0 0 0 0 0 1 5