74186 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 27 28 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 7 16 15 28 15 5 6 17 18 7 19 20 8 9 11 10 15 12 21 13 22 14 23 13 24 25 16 26 27 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 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 27 28 3.4782 7.9128 6.1808 5.3147 4.4487 6.1808 3.5827 7.0468 6.1808 7.9128 2.6691 7.0468 7.9128 2 7.0468 2.5 5.7133 4.9162 4.0502 4.8472 5.6438 8.4497 2.5402 7.0468 8.4497 1.3834 2.2478 7.9128 0.9345 1.44 1.44 -0.06 -0.56 -0.56 -0.06 -0.06 -1.56 -0.56 -0.4667 -2.06 -1.56 0.2764 0.94 1.1424 0.4149 0.4149 -1.035 -1.035 -1.87 -0.25 -1.0732 -2.68 -1.87 0.2116 1.7088 2.06 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 9 10 11 12 14 7 16 8 9 11 10 12 13 14 13 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 242 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 1 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 00000371C070300040000000000000000000000000012000000030000000000000000001C000001A04000800000C0084D800B009800002088C0220D208000300802408104888190008C8082632A0151080710024C00128998788C8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(2-thienyl)ethyl]benzoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(2-thiophen-2-ylethyl)benzoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(2-thiophen-2-ylethyl)benzoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(2-thiophen-2-ylethyl)benzoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(2-thienyl)ethyl]benzoic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 BYSDXOIAAYZTBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 232.055801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C13H12O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 232.29818 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C(=C1)CCC2=CC=CS2)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C(=C1)CCC2=CC=CS2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 65.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 232.055801 16 0 0 0 0 0 0 0 1 1