68118423 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 28 16 16 8 8 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 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 15 8 11 4 10 13 25 14 13 14 8 9 18 10 16 11 13 17 12 19 20 21 22 23 24 15 26 27 28 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 10 16 3 1 9 7 11 13 17 3 1 10 2 8 12 19 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 26 27 28 5.5929 7.5961 2.5896 8.5472 3.1249 9.0824 5.0929 5.9019 4.2839 6.853 4.5929 7.0609 3.3328 9.2903 10.2413 5.9989 4.1869 5.0929 7.4426 4.6577 3.9864 6.4544 7.1898 7.6673 2 10.0498 10.831 10.4329 0.7455 0.1545 0.1545 -0.1545 -1.4928 1.4928 -0.7934 -0.2056 -0.2056 -0.5146 0.7455 -1.4928 -0.5146 0.5146 0.2056 -0.818 -0.818 -1.4134 -0.7062 1.362 0.8744 -1.6217 -2.0992 -1.3639 -0.0371 -0.384 0.014 0.7953 3 3 3 8 9 10 7 13 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723800600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C0020A080000900800000000400010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-acetoxysulfanylethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-[1-(acetyloxythio)ethyl]-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-acetyloxysulfanylethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(1-acetyloxysulfanylethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-[1-(acetoxythio)ethyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H13NO4S2/c1-4(15-13-5(2)10)7-9-6(3-14-7)8(11)12/h4,6-7,9H,3H2,1-2H3,(H,11,12) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 SQFDPDPDSORYJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 251.0286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H13NO4S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 251.32312 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1NC(CS1)C(=O)O)SOC(=O)C SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1NC(CS1)C(=O)O)SOC(=O)C Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 126 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 251.0286 15 3 0 3 0 0 0 0 1 1