54195643 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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 5 8 11 27 11 5 7 17 6 13 9 14 15 8 11 16 18 19 10 20 21 12 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 5 1 4 6 13 3 1 7 4 8 11 16 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 5.5929 2.5896 3.1249 5.0929 5.9019 6.853 4.2839 4.5929 7.5961 8.5472 3.3328 9.2903 5.9989 6.5619 7.3415 4.1869 5.0929 4.6577 3.9864 7.8872 7.1075 8.2561 9.0357 9.7052 9.751 8.8754 2 1.1191 0.5282 -1.1191 -0.4197 0.1681 -0.141 0.1681 1.1191 0.5282 0.2192 -0.141 0.8883 -0.4443 -0.6884 -0.5227 -0.4443 -1.0397 1.7357 1.248 1.0756 0.9099 -0.3283 -0.1626 0.4275 1.3031 1.349 0.3366 3 6 5 7 6 11 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020002208020044000001000B000001000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-butylthiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-butyl-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>R</I>)-2-butyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-butyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-butyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-butylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PLPKWDIJKMEYHO-PKPIPKONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.5 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 CCCCC1NC(CS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1N[C@@H](CS1)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 2 1 1 0 0 0 0 1 -1