23688957 1 2 3 4 5 6 7 8 9 19 16 8 8 6 6 1 1 1 1 1 3 -1 1 2 2 3 4 5 5 5 3 5 9 6 6 6 7 8 7 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 2 5.4641 2.866 3.732 4.5981 3.732 4.9966 4.1996 6.001 0.25 0.25 0.75 -0.75 0.75 0.25 1.225 1.225 0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 46.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037100403000404000000000000000000000000000000000000000000000000000000000001A0400000000000084C0008008000000040800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2-sulfanylacetate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2-mercaptoacetate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2-sulfanylacetate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2-sulfanylethanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 potassium;2-mercaptoacetate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C2H4O2S.K/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 HYTYHTSMCRDHIM-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 129.949082 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2H3KO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 130.20732 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])S.[K+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])S.[K+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 41.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 129.949082 6 0 0 0 0 0 0 0 2 1