98 1 2 3 4 5 6 7 8 9 10 11 16 8 8 8 6 6 6 1 1 1 1 1 1 2 3 3 4 5 5 5 6 5 10 6 7 11 7 6 8 9 7 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2.5369 4.269 6.001 5.135 3.403 4.269 5.135 3.8015 3.0044 2 6.538 -0.25 -1.25 -0.25 1.25 0.25 -0.25 0.25 0.7249 0.7249 0.06 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403000400000000000000000000000000000000000000000000000000000000000001A0400080000080484C0008008000002040800809008020000000000000000014000000000000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxo-3-sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-mercapto-2-oxopropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxo-3-sulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxo-3-sulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanylidene-3-sulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-keto-3-mercapto-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJOLFAIGOXZBCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.98811516 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)C(=O)O)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)C(=O)O)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.98811516 7 0 0 0 0 0 0 0 1 -1