67585685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 8 8 7 6 6 6 6 1 1 1 1 1 1 1 2 3 1 1 3 3 4 5 5 5 6 6 6 7 7 8 8 7 8 9 16 9 6 8 13 7 9 10 11 12 14 15 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 5 7 9 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.5929 1.9841 0.5897 1.1249 3.0929 2.2839 2.5929 3.9019 1.3328 2.1869 2.6577 1.9864 3.0929 4.2119 4.4683 0 2.2382 4.8548 1.6473 0 0.6994 1.2872 2.2382 1.2872 0.9781 0.6748 2.8548 2.3671 0.0794 0.7502 1.5393 1.4557 3 6 9 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623000400020000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C002080800009008000000004000100000818800000200002000200040000010001000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO2S.Mg/c6-4(7)3-1-8-2-5-3;/h3,5H,1-2H2,(H,6,7); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGGRYORHHGXLCM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.0047913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7MgNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.48 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NCS1)C(=O)O.[Mg] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NCS1)C(=O)O.[Mg] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.0047913 9 1 0 1 0 0 0 0 2 -1