61145987 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 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 7 7 7 8 8 9 9 9 10 10 12 12 12 6 8 10 12 11 22 11 6 7 15 9 13 8 11 14 16 17 10 18 19 20 21 23 24 25 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 6 1 5 9 13 3 1 7 5 8 11 14 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 5.6974 2.7431 8.7006 8.1654 6.1974 5.3884 7.0064 6.6974 4.4374 3.6942 7.9575 2 4.95 7.1034 6.1974 7.3039 6.6326 3.9488 4.7284 4.1828 3.4031 9.2903 2.4149 1.5392 1.5851 1.1191 0.2192 0.5282 -1.1191 -0.4197 0.1681 0.1681 1.1191 -0.141 0.5282 -0.141 0.8883 0.6065 -0.4443 -1.0397 1.248 1.7357 -0.5227 -0.6884 0.9099 1.0756 0.3366 1.349 1.3031 0.4275 3 5 6 7 9 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 166 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 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 00000371C0623000600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(2-methylsulfanylethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-[2-(methylthio)ethyl]-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(2-methylsulfanylethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-(2-methylsulfanylethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (4R)-2-[2-(methylthio)ethyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C7H13NO2S2/c1-11-3-2-6-8-5(4-12-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6?/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 HNYDDPYIPQVLDL-ZBHICJROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 207.038771 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C7H13NO2S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 207.31362 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CSCCC1NC(CS1)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CSCCC1N[C@@H](CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 99.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 207.038771 12 2 1 1 0 0 0 0 1 1