458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 6 8 9 10 24 10 7 22 23 6 7 11 12 13 14 10 15 16 17 18 19 20 21 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 5 10 15 3 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 22 23 24 2.866 5.4641 4.5981 2.866 3.732 2.866 3.732 2 3.732 4.5981 3.9441 4.3426 2.654 2.2554 3.732 1.69 1.4631 2.31 3.422 4.269 4.042 2.3291 2.866 6.001 -1.75 0.75 2.25 1.25 -0.25 -0.75 0.75 -2.25 -2.25 1.25 -0.8326 -0.1423 -0.1674 -0.8577 1.37 -1.7131 -2.56 -2.7869 -2.7869 -2.56 -1.7131 0.94 1.87 1.06 3 7 4 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxy-propyl)-dimethyl-sulfonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-dimethylsulfonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-dimethylsulfanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-dimethylsulfanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-dimethyl-sulfanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxy-propyl)-dimethyl-sulfonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YDBYJHTYSHBBAU-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.07452486 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14NO2S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[S+](C)CCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[S+](C)CCC(C(=O)O)N 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 2021.10.14 164.07452486 10 1 0 1 0 0 0 0 1 -1