67558822 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 57 58 59 60 61 62 63 64 65 66 67 16 8 8 8 8 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 8 9 9 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 28 28 28 29 29 30 10 30 17 51 17 26 27 65 27 31 67 31 10 29 12 14 16 17 13 32 33 15 34 35 18 36 37 19 20 38 39 40 41 42 43 44 45 46 47 48 49 50 22 23 52 53 24 54 55 25 56 57 26 58 59 27 60 61 28 62 63 64 30 31 66 1 1 1 1 2 2 1 1 2 1 1 2 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 1 1 1 2 1 1 11 12 14 16 17 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 57 58 59 60 61 62 63 64 65 66 67 5.643 6.5991 5.7331 6.5991 0.5369 1.403 2.6398 3.175 5.143 5.952 4.8671 4.001 3.135 4.3671 2.269 5.3671 5.7331 3.3671 1.403 2.269 4.001 4.8671 3.135 5.7331 2.269 6.5991 1.403 7.4651 4.334 4.643 3.3829 3.6025 4.3996 3.5335 2.7365 4.9497 4.2594 2.269 4.8301 5.6771 5.904 3.3671 2.7471 3.3671 1.713 0.866 1.093 1.649 2.269 2.889 7.136 4.3996 3.6025 4.4685 5.2656 2.7365 3.5335 6.1316 5.3346 2.6675 1.8705 7.7751 8.0021 7.1551 0 4.2785 2.0501 2.2382 6.8598 8.3598 10.3598 11.8598 10.3598 1.6473 0 0.6994 1.2872 6.8598 6.3598 6.8598 7.7258 6.3598 5.9938 7.3598 7.7258 6.8598 5.3598 11.8598 11.3598 11.3598 11.8598 11.8598 11.3598 11.3598 11.8598 1.2872 2.2382 0.9781 5.8849 5.8849 7.3348 7.3348 7.9379 8.3364 6.9798 5.6838 5.4568 6.3038 8.3458 7.7258 7.1058 7.3968 7.1698 6.3229 5.3598 4.7398 5.3598 7.1698 12.3348 12.3348 10.8849 10.8849 10.8849 10.8849 12.3348 12.3348 12.3348 12.3348 11.3229 12.1698 12.3967 11.5498 2.7398 1.4557 8 8 8 8 3 8 1 1 9 9 11 29 10 30 10 29 16 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800400000000000000000000000000160000000000000000000000000018000001E04084800000F0C85D600A28910000200AE0184F2480400241006020010001590284002041200000000400004000000108188C8F08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;7-oxooctanoic acid;thiadiazole-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;7-oxooctanoic acid;4-thiadiazolecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;7-oxooctanoic acid;thiadiazole-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethylhexanoic acid;7-oxooctanoic acid;thiadiazole-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;7-oxidanylideneoctanoic acid;1,2,3-thiadiazole-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5-dimethyl-hexanoic acid;7-ketocaprylic acid;thiadiazole-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2.C8H14O3.C3H2N2O2S/c1-5-10(4,9(11)12)7-6-8(2)3;1-7(9)5-3-2-4-6-8(10)11;6-3(7)2-1-8-5-4-2/h8H,5-7H2,1-4H3,(H,11,12);2-6H2,1H3,(H,10,11);1H,(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NANMMKNSZJTIKY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.22432267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)O.CC(=O)CCCCCC(=O)O.C1=C(N=NS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(C)C)C(=O)O.CC(=O)CCCCCC(=O)O.C1=C(N=NS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.22432267 31 1 0 1 0 0 0 0 3 -1