68180692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 6 6 6 6 6 6 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 6 7 10 21 10 5 7 13 6 8 9 11 12 10 14 15 16 17 18 19 20 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 10 4 14 2 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 4.2601 6.2633 5.7281 3.7601 2.9511 3.2601 4.5691 2 2.3633 5.5202 3.3249 2.6536 3.7601 4.6661 2.1916 1.4103 1.8084 1.8617 1.9988 2.8649 6.853 1.1191 0.5282 -1.1191 -0.4197 0.1681 1.1191 0.1681 0.4771 -0.641 -0.141 1.7357 1.248 -1.0397 -0.4443 1.0667 0.6687 -0.1126 -0.2765 -1.1426 -1.0054 0.3366 5 7 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000C88C5C004820802C00208080000900800000000400010000080880000020000200020000000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethylthiazolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-4,4-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethylthiazolidine-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H11NO2S/c1-6(2)3-10-4(7-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PBPBXDHNHSYLKK-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 161.05104977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H11NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 161.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CSC(N1)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CS[C@H](N1)C(=O)O)C 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 2021.05.07 161.05104977 10 1 1 0 0 0 0 0 1 -1