69761126 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 16 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 5 6 11 27 11 6 7 15 7 9 10 8 11 13 14 12 16 17 18 19 20 21 22 23 24 25 26 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 6 1 4 8 11 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 4.3913 5.1646 3.7634 2.7733 4.0823 3.5823 3.0823 2.9945 4.0823 5.0334 4.1701 2 2.4759 3.1471 2.1836 3.5518 2.8236 3.4623 4.0823 4.7023 4.8418 5.623 5.225 1.9352 1.3834 2.0648 5.529 -0.1796 1.1126 2.1307 -0.1796 -1.1307 0.4081 -1.1307 1.2172 -2.1307 -1.4397 1.2172 1.1126 -1.2596 -1.7473 0.0119 1.489 1.8131 -2.1307 -2.7507 -2.1307 -2.0294 -1.6313 -0.8501 1.7292 1.0478 0.496 1.6142 5 6 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 205 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000000000001E04100800000C08C1C004020802C00208080000900800000000400010000081880000020010200020044000041000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ethyl-5,5-dimethyl-thiazolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ethyl-5,5-dimethyl-2-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ethyl-5,5-dimethyl-thiazolidine-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO2S/c1-4-8(6(10)11)9-5-7(2,3)12-8/h9H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WMPIZBOKYWLVLH-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(NCC(S1)(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@]1(NCC(S1)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.08234989 12 1 1 0 0 0 0 0 1 -1