21534 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 7 6 6 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 4 4 4 5 5 5 5 9 6 6 10 11 12 13 6 7 8 1 1 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.5981 0 0.866 1.5675 1.732 0.866 2.1306 1.3335 3.135 2.1044 1.0306 1.2575 1.8775 1 1.5 0 4.5119 1.5 1 1.975 1.975 1.31 4.8219 4.2019 5.0488 3.975 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180423000400000000000000000000000000000000000000000000000000000000000001A0410000000000084C0008008000000040800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;2-sulfanylacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;2-mercaptoacetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2-sulfanylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2-sulfanylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2-sulfanylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;2-mercaptoacetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZZTCCAPMZLDHFM-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 109.01974964 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H7NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 109.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])S.[NH4+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)[O-])S.[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 109.01974964 6 0 0 0 0 0 0 0 2 -1