57812776 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 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 14 14 14 8 10 11 14 12 21 13 25 12 13 8 9 16 11 12 10 13 15 17 18 19 20 22 23 24 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 11 12 3 1 9 7 10 13 15 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 5.5929 7.0609 7.4842 2.5896 6.0829 3.1249 5.0929 5.9019 4.2839 4.5929 6.853 6.4897 3.3328 8.0119 4.1869 5.0929 4.6577 3.9864 6.9392 7.4726 7.8486 8.2035 8.6016 7.8203 2 1.0143 1.3504 -0.6413 0.4233 -1.6594 -1.224 -0.5246 0.0632 0.0632 1.0143 0.3722 -0.7458 -0.2458 1.6594 -0.5492 -1.1446 1.6308 1.1432 -0.2418 0.3506 -1.1429 1.0697 1.851 2.249 0.2317 3 6 8 9 11 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0623800600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(methylsulfanylmethyl)thiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7?/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 CMHXBTNKUUDDTP-LRYVRFSDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 237.01295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C7H11NO4S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 237.29654 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CSCC1(NC(CS1)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CSCC1(N[C@@H](CS1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 137 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 237.01295 14 2 1 1 0 0 0 0 1 1