5862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 13 7 14 7 5 11 12 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 8 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.5369 5.135 4.269 2.5369 3.403 3.403 4.269 3.403 3.615 4.0135 2 2.5369 2.5369 5.672 -1.19 0.31 1.81 0.81 0.31 -0.69 0.81 0.93 -1.2726 -0.5823 0.5 1.43 -1.81 0.62 6 5 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 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 3 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 0000037180423000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002040800009008000000000000000000818000000200000000000040000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-mercaptopropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-sulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-sulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-sulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-mercapto-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUJNEKJLAYXESH-REOHCLBHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 121.01974964 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H7NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 121.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)N)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H](C(=O)O)N)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 121.01974964 7 1 1 0 0 0 0 0 1 -1