59881069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 8 9 5 10 12 22 12 23 7 8 16 9 10 13 11 12 14 15 17 18 19 20 21 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 10 13 3 1 8 1 6 11 12 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 6.415 3.4118 8.3064 6.9051 2.4608 5.915 5.106 6.724 5.415 4.155 7.6751 7.3118 5.009 5.4798 4.8086 5.915 3.6664 4.446 7.8667 8.2648 7.4835 8.6708 2 1.3368 0.7459 -0.3187 -1.3368 0.4368 -0.202 0.3858 0.3858 1.3368 0.0767 0.6948 -0.4233 -0.2266 1.9534 1.4657 -0.822 -0.305 -0.4707 0.1051 0.8864 1.2844 -0.8203 0.8517 3 3 7 8 10 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 188 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100C00000828E5C006820802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroperoxymethyl)-2-methyl-thiazolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroperoxymethyl)-2-methyl-2-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroperoxymethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroperoxymethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(dioxidanylmethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(hydroperoxymethyl)-2-methyl-thiazolidine-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H11NO4S/c1-6(5(8)9)7-4(2-11-10)3-12-6/h4,7,10H,2-3H2,1H3,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJDHTGKZYWRBRD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.04087901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C6H11NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(NC(CS1)COO)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(NC(CS1)COO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.04087901 12 2 0 2 0 0 0 0 1 -1