1133 1 2 3 4 5 6 7 8 9 16 8 8 6 6 1 1 1 1 1 1 2 2 3 4 4 4 4 8 5 9 5 5 6 7 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 5.135 2.5369 3.403 4.269 3.403 4.6675 3.8705 5.672 2 0.25 0.75 -0.75 0.75 0.25 1.225 1.225 0.56 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.9 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403000400000000000000000000000000000000000000000000000000000000000001A0400080000000084C0008008000002040800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sulfanylacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-mercaptoacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sulfanylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sulfanylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-sulfanylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-mercaptoacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWERGRDVMFNCDR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 91.99320054 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 92.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 91.99320054 5 0 0 0 0 0 0 0 1 -1