70198067 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 52 53 54 55 56 16 8 8 8 8 8 8 7 6 6 6 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 4 -1 8 1 1 1 2 2 3 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 20 26 15 47 15 8 8 27 56 27 21 10 12 14 15 11 28 29 13 30 31 16 32 33 17 18 34 35 36 37 38 39 40 41 42 43 44 45 46 20 21 22 48 49 23 24 50 25 51 25 52 53 27 54 55 1 1 1 1 2 1 2 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 2 1 1 2 1 1 1 1 2 1 1 1 1 1 9 10 12 14 15 3 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 52 53 54 55 56 3.135 6.1661 5.3001 6.5991 4.8671 0.5369 1.403 5.7331 4.434 3.568 2.702 3.934 1.836 4.934 5.3001 2.934 0.9699 1.836 4.8671 4.001 5.7331 4.8671 6.5991 5.7331 6.5991 2.269 1.403 3.1695 3.9666 3.1005 2.3035 4.5167 3.8264 2.3729 4.3971 5.244 5.471 2.934 2.314 2.934 1.28 0.433 0.6599 1.216 1.836 2.456 6.703 4.3996 3.6025 4.3301 7.136 5.7331 7.136 2.6675 1.8705 0 2.12 8.24 9.74 4.12 4.12 2.62 1.12 3.62 8.24 7.74 8.24 9.106 7.74 7.374 8.74 9.106 8.24 6.74 2.12 2.62 2.62 1.12 2.12 0.62 1.12 2.62 2.12 7.265 7.265 8.715 8.715 9.3181 9.7166 7.43 7.064 6.837 7.684 9.726 9.106 8.486 8.7769 8.55 7.7031 6.74 6.12 6.74 8.55 3.095 3.095 0.81 2.43 0 0.81 3.095 3.095 2.31 3 8 8 8 8 8 8 9 19 19 21 22 23 24 14 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800400000000000000000000000000000000000300000000000000000010000001E04040800000F0885D800B2C880104208890224D24B0082000020021028880100648A082032A0919180600064800028C80798C8500F00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylthio]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrobenzyl)thio]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2.C9H9NO4S/c1-5-10(4,9(11)12)7-6-8(2)3;11-9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h8H,5-7H2,1-4H3,(H,11,12);1-4H,5-6H2,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVOOOGXBYHXLQB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.17155882 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H29NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)O.C1=CC=C(C(=C1)CSCC(=O)O)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)O.C1=CC=C(C(=C1)CSCC(=O)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.17155882 27 1 0 1 0 0 0 0 2 -1