45790840 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 7 6 6 6 6 6 6 6 6 1 1 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 8 9 9 10 10 11 11 11 13 13 13 6 9 10 13 12 28 12 6 8 18 7 14 10 15 16 9 12 17 19 20 11 21 22 23 24 25 26 27 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 1 1 1 6 1 5 7 14 3 1 8 5 9 12 17 3 1 10 2 7 11 21 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 8.5472 2.5896 3.1249 5.0929 5.9019 6.853 4.2839 4.5929 7.5961 7.3882 3.3328 9.2903 5.9989 6.5619 7.3415 4.1869 5.0929 4.6577 3.9864 8.0568 7.9946 7.2593 6.7817 9.7052 9.751 8.8754 2 0.9255 0.0255 0.3346 -1.3127 -0.6133 -0.0255 -0.3346 -0.0255 0.9255 0.3346 1.3127 -0.3346 0.6947 -0.6379 -0.882 -0.7163 -0.6379 -1.2333 1.5421 1.0544 0.7494 1.4416 1.9192 1.1838 0.2339 1.1095 1.1554 0.143 3 3 3 6 8 10 7 12 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020000208020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylsulfanylpropyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(methylthio)propyl]-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylsulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylsulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylsulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(methylthio)propyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO2S2/c1-5(12-2)3-7-9-6(4-13-7)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PUXMAVZQHKAIDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.05442107 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15NO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1NC(CS1)C(=O)O)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1NC(CS1)C(=O)O)SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.05442107 13 3 0 3 0 0 0 0 1 -1