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 3.4.6.11 Cactvs xemistry.com 2019.06.18 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000000000000000000000000000001A0400080000080084C0008208000002080800009008000000000000100000000000000000022000000000000000002000010080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecylsulfanylacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(tetradecylthio)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecylsulfanylacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecylsulfanylacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecylsulfanylethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(myristylthio)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 IPBCWPPBAWQYOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.21230143 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H32O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCSCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCSCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.21230143 19 0 0 0 0 0 0 0 1 -1