1.0 2026-09-21 18:35:12 UTC 2026-09-21 18:35:12 UTC FDB116906 Thioredoxins [(1S)-1-carboxy-2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]-trimethylazanium [(1S)-1-carboxy-2-(2-thioxo-1,3-dihydroimidazol-4-yl)ethyl]-trimethyl-ammonium C9H16N3O2S 230.31 230.095774361 [(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium [(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium C[N+](C)(C)[C@@H](CC1=CNC(S)=N1)C(O)=O 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)/p+1/t7-/m0/s1 SSISHJJTAXXQAX-ZETCQYMHSA-O belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Imidazoles Imidazolethiones L-alpha-amino acids Monocarboxylic acids and derivatives Organic cations Organic oxides Tetraalkylammonium salts Thioureas Alpha-amino acid Amine Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazole-2-thione L-alpha-amino acid Monocarboxylic acid or derivatives Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organosulfur compound Quaternary ammonium salt Tetraalkylammonium salt Thiourea logp -0.09 ALOGPS logs -3.83 ALOGPS solubility 3.92e-02 g/l ALOGPS logp -4.3 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 5.07 ChemAxon iupac [(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium ChemAxon average_mass 230.31 ChemAxon mono_mass 230.095774361 ChemAxon smiles C[N+](C)(C)[C@@H](CC1=CNC(S)=N1)C(O)=O ChemAxon formula C9H16N3O2S ChemAxon inchi 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)/p+1/t7-/m0/s1 ChemAxon inchikey SSISHJJTAXXQAX-ZETCQYMHSA-O ChemAxon polar_surface_area 65.98 ChemAxon refractivity 70.96 ChemAxon polarizability 23.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 1242046 Specdb::MsMs 1242047 Specdb::MsMs 1242048 Specdb::NmrOneD 286835 Specdb::NmrOneD 286836 Specdb::NmrOneD 286837 Specdb::NmrOneD 286838 Specdb::NmrOneD 286839 Specdb::NmrOneD 286840 Specdb::NmrOneD 286841 Specdb::NmrOneD 286842 Specdb::NmrOneD 286843 Specdb::NmrOneD 286844 Specdb::NmrOneD 286845 Specdb::NmrOneD 286846 Specdb::NmrOneD 286847 Specdb::NmrOneD 286848 Specdb::NmrOneD 286849 Specdb::NmrOneD 286850 Specdb::NmrOneD 286851 Specdb::NmrOneD 286852 Specdb::NmrOneD 286853 Specdb::NmrOneD 286854