9793905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 6 8 7 19 7 5 14 15 6 7 11 12 13 9 16 17 10 18 20 21 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 4 6 7 11 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 2.866 5.4641 4.5981 2.866 3.732 3.732 4.5981 2.866 2 2 3.732 3.9441 4.3426 2.3291 2.866 3.0781 3.4766 1.4631 6.001 1.4631 2.5369 -0.25 1.25 2.75 1.75 1.25 0.25 1.75 -1.25 -1.75 -2.75 1.87 -0.3326 0.3577 1.44 2.37 -1.8326 -1.1423 -1.44 1.56 -3.06 -3.06 6 5 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800800400208880020D208000000000000100800818000000200002001000040000010002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-allylsulfanyl-2-amino-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(prop-2-enylthio)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-prop-2-enylsulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-prop-2-enylsulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(allylthio)-2-amino-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFAHNWWNDFHPOH-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.05104977 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H11NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCSCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCSC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.05104977 10 1 1 0 0 0 0 0 1 1