238124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 6 8 13 14 13 5 7 8 6 9 10 13 15 16 17 11 18 12 19 12 20 21 22 23 24 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 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 20 21 22 23 24 4.6783 6.2781 6.6353 4.6783 3.732 3.732 4.9889 5.2619 2.866 2.866 2 2 5.9674 7.2566 4.9684 4.3751 5.8819 2.866 2.866 1.4631 1.4631 7.3845 7.8633 7.1288 -1.8638 1.8529 0.1581 -0.2544 -0.5591 -1.5591 0.6961 -1.0591 -0.0591 -2.0591 -0.5591 -1.5591 0.9024 2.0591 1.3158 0.7835 -1.0591 0.5609 -2.6791 -0.2491 -1.8691 1.4524 2.187 2.6658 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 9 10 11 6 8 5 8 6 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 217 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C070300040000000000000000000000000012000000030000000000000004801F000001A04000000000C0084D802B209C00004088C0220D20800030080200810488819000088082032A0151080200024C00128880788C8E08E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-(benzothiophen-3-yl)acetate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(1-benzothiophen-3-yl)acetic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-(1-benzothiophen-3-yl)acetate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-(1-benzothiophen-3-yl)ethanoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(benzothiophen-3-yl)acetic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H10O2S/c1-13-11(12)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7H,6H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ODKSYEYDLVKYNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.040151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H10O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.2609 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 COC(=O)CC1=CSC2=CC=CC=C21 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 COC(=O)CC1=CSC2=CC=CC=C21 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 54.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.040151 14 0 0 0 0 0 0 0 1 1