14466466 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 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 6 8 11 24 12 25 12 7 8 15 7 9 10 12 13 11 14 16 17 18 19 20 21 22 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 12 6 13 2 1 8 1 5 11 14 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 5.0576 7.0609 2.5896 2.0544 4.5576 4.0576 3.7486 5.3667 4.0576 3.1066 6.3177 2.7976 3.6516 5.8051 4.5576 4.6776 4.0576 3.4376 3.2982 2.5169 2.915 6.0266 6.8063 7.6505 2 0.7149 0.124 -1.5233 0.124 -0.8239 0.7149 -0.2362 -0.2362 1.7149 1.0239 -0.5452 -0.5452 -0.8485 0.2023 -1.4439 1.7149 2.3349 1.7149 1.6136 1.2155 0.4343 -1.0926 -0.9269 -0.0676 -1.7149 5 3 7 8 12 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000000000001E04100800000C28E5C006820802C00208080000900800000000400010000081880000021010200020044000041000B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-2-(hydroxymethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-2-(hydroxymethyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>)-2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-5,5-dimethyl-2-methylol-thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H13NO3S/c1-7(2)5(6(10)11)8-4(3-9)12-7/h4-5,8-9H,3H2,1-2H3,(H,10,11)/t4?,5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IUDYPSDWEFGLQG-AKGZTFGVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.06161445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H13NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(NC(S1)CO)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1([C@@H](NC(S1)CO)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.06161445 12 2 1 1 0 0 0 0 1 -1