5351619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 15 13 13 7 9 10 11 12 15 28 14 15 30 8 13 16 12 17 18 19 20 21 22 23 24 25 26 27 14 29 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 7 4 8 13 16 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 22 23 24 25 26 27 28 29 30 8.1654 3.3669 5.0611 2.9511 6.4053 6.9053 3.9021 4.6453 2 2.642 3.2601 5.5963 4.11 5.9053 7.2144 3.4414 4.1567 4.9363 1.8084 1.4103 2.1916 3.2317 2.4504 2.0524 2.6704 3.4517 3.8497 6.4053 5.5409 7.2698 -0.7088 1.6076 1.2475 -0.3487 -0.9876 0.5513 -0.0397 -0.7088 -0.6577 0.6024 -1.2998 -0.3998 0.9385 0.5513 -0.3998 0.3752 -1.0905 -1.2562 -0.0681 -0.8493 -1.2474 0.7939 1.192 0.4108 -1.4914 -1.8894 -1.1082 -1.6076 1.0528 1.0528 8 8 8 8 6 8 5 5 6 6 7 12 12 15 14 15 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000400000000000000000000000000100000000000000000000000000000000001E04100000000828C18004030803C000008C0004D6480000000020020900008188000882001000C1200400000C90021000002400000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-(trimethylammonio)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylammonio)propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(2-thioxo-4-imidazolin-4-yl)-2-(trimethylammonio)propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSISHJJTAXXQAX-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.08849790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H15N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.08849790 15 1 1 0 0 0 0 0 1 -1