13141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 16 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 2 4 -1 5 -1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 8 16 9 17 10 11 10 11 10 14 15 11 12 13 1 1 1 1 1 1 2 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 16 17 6.001 2.5369 9.4651 5.135 6.8671 4.269 7.7331 3.403 8.5991 4.269 7.7331 8.9976 8.2006 3.8015 3.0044 2 10.0021 0.25 0.25 0.25 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 0.56 0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 37.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 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 0000037180603800600008000000000000000000000000000000000000000000000000000000001A0400000000000084C0008008000000040800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-sulfanylacetate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-mercaptoacetate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-sulfanylacetate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-sulfanylethanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;2-mercaptoacetate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C2H4O2S.Ca/c2*3-2(4)1-5;/h2*5H,1H2,(H,3,4);/q;;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 CNYFJCCVJNARLE-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 221.933342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H6CaO4S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 222.29604 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 82.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 221.933342 11 0 0 0 0 0 0 0 3 1