20220770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 11 11 11 12 12 14 14 14 9 13 13 12 23 10 15 24 15 9 10 11 9 10 12 16 17 13 15 18 14 19 20 21 22 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 12 16 3 1 9 1 7 8 17 3 1 11 7 13 15 18 3 1 12 3 8 14 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 6.069 7.6567 2.4375 3.404 7.3561 5.7088 5.1179 4.1096 5.1179 4.1096 6.069 3.404 6.6567 3.6648 6.378 3.5366 5.0222 5.6305 2.9665 4.2633 3.8265 3.0662 2 7.5477 0.9988 0.1898 1.1456 -1.0229 -1.7782 -2.3134 -0.3102 0.6939 0.6898 -0.3144 -0.6192 1.4025 0.1898 2.3679 -1.5703 0.4572 1.3023 -1.0576 1.8418 2.2062 2.9664 2.5296 1.585 -2.3679 3 3 3 3 8 9 11 12 10 1 15 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 359 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800600000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C0068208030002080C000190180000000040001000000188000002101C208020044000022600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-oxo-3-thioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-oxidanylidene-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1-hydroxyethyl)-7-keto-3-thioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3)9/h2-4,6,10H,1H3,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGEIIQUGVBIEGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.99730012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H9NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2N(C1=O)C(C(=S)S2)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2N(C1=O)C(C(=S)S2)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.99730012 15 4 0 4 0 0 0 0 1 -1