147419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 16 7 14 8 15 8 6 12 13 7 8 9 10 11 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 5 8 7 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.336 0.5369 3.135 2.269 0.5369 1.403 1.403 2.269 1.403 1.615 2.0135 0 0.5369 0.5369 3.672 2.336 0 3.12 4.62 6.12 5.12 4.62 3.62 5.12 5.24 3.0374 3.7277 4.81 5.74 2.5 4.93 0 5 6 5 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 4 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 00000371C0423000440000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002040800009008000000000000000000818000000200000000000040000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-sulfanyl-propanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-mercaptopropanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-sulfanylpropanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-sulfanylpropanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-sulfanyl-propanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-mercapto-propionic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IFQSXNOEEPCSLW-HSHFZTNMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.9964274 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H8ClNO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 157.62 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)N)S.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H](C(=O)O)N)S.Cl 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 2021.10.14 156.9964274 8 1 1 0 0 0 0 0 2 -1