114924 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 6 6 6 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 1 1 1 1 1 1 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 16 18 19 51 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 48 19 49 50 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 5.135 2.5369 3.403 11.1972 12.0632 10.3312 12.9292 9.4651 13.7953 8.5991 14.6613 7.7331 15.5273 6.8671 16.3933 6.001 17.2594 4.269 3.403 11.5957 10.7987 11.6647 12.4617 9.9326 10.7297 13.3278 12.5307 9.8637 9.0666 13.3967 14.1938 8.2006 8.9976 15.0598 14.2628 8.1316 7.3346 15.1288 15.9258 6.4685 7.2656 16.7919 15.9948 6.3996 5.6025 16.9494 17.7963 17.5694 4.6675 3.8705 2 0.25 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.75 0.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2869 -0.06 0.7869 1.225 1.225 0.44 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 195 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F0783000400000000000000000000000000000000000000000000000000000000000001A0400080000080084C0008208000002080800009008000000000000100000000000000000022000000000000000002000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-tetradecylsulfanylacetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(tetradecylthio)acetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-tetradecylsulfanylacetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-tetradecylsulfanylethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(myristylthio)acetic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 IPBCWPPBAWQYOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 7.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 288.212301 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C16H32O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 288.48908 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCCCCCCCCSCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCCCCCCCCSCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 62.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 288.212301 19 0 0 0 0 0 0 0 1 1