11074431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 7 -1 1 2 2 2 2 3 6 7 8 8 9 9 11 11 11 7 3 4 5 7 8 10 10 9 11 10 12 13 14 15 7 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2 3.732 4.5981 3.232 4.232 2 2.866 4.5981 3.732 2.866 5.4641 3.732 5.7741 6.001 5.1541 -0.567 -0.567 -0.067 -1.433 -1.433 1.433 -0.067 0.933 1.433 0.933 1.433 2.053 0.8961 1.743 1.97 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180623800404000000000000000000000000000000000200000000000000000000000001E000040000008048180000200000000008800215210308000000020000008000000400000000001000000000000000001000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;6-methyl-2,2-dioxo-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;6-methyl-2,2-dioxo-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;6-methyl-2,2-dioxo-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;6-methyl-2,2-bis(oxidanylidene)-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2,2-diketo-6-methyl-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WBZFUFAFFUEMEI-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 200.94981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H4KNO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 201.24216 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)[N-]S(=O)(=O)O1.[K+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=O)[N-]S(=O)(=O)O1.[K+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 69.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 200.94981 11 0 0 0 0 0 0 0 2 1