1.0 2010-04-08 22:15:32 UTC 2019-11-26 03:20:02 UTC FDB021196 Raphanusamic acid Isolated from etiolated seedlings of Raphanus sativus variety hortensis (Japanese radish Daikon). Raphanusamic acid is found in brassicas. (4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid (R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid Raphanusamic acid C4H5NO2S2 163.218 162.976169789 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid 98169-56-3 OC(=O)C1CSC(=S)N1 InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) SQUOCHQOQMZGQP-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic dithiocarbamic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfur compounds Thiazolidinethiones Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxylic acid Cyclic dithiocarbamic acid ester Dithiocarbamic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Thiazolidine Thiazolidinethione logp -0.23 ALOGPS logs -2.12 ALOGPS solubility 1.25e+00 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 3.85 ChemAxon iupac 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid ChemAxon average_mass 163.218 ChemAxon mono_mass 162.976169789 ChemAxon smiles OC(=O)C1CSC(=S)N1 ChemAxon formula C4H5NO2S2 ChemAxon inchi InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) ChemAxon inchikey SQUOCHQOQMZGQP-UHFFFAOYSA-N ChemAxon polar_surface_area 49.33 ChemAxon refractivity 39.34 ChemAxon polarizability 14.53 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9174 Specdb::MsIr 9175 Specdb::MsIr 9176 Specdb::CMs 18724 Specdb::CMs 47225 Specdb::CMs 137951 Specdb::CMs 145685 Specdb::MsMs 307585 Specdb::MsMs 307586 Specdb::MsMs 307587 Specdb::MsMs 351565 Specdb::MsMs 351566 Specdb::MsMs 351567 Specdb::MsMs 2448946 Specdb::MsMs 2448947 Specdb::MsMs 2448948 Specdb::MsMs 2486886 Specdb::MsMs 2486887 Specdb::MsMs 2486888 Specdb::NmrOneD 45962 Specdb::NmrOneD 45963 Specdb::NmrOneD 45964 Specdb::NmrOneD 45965 Specdb::NmrOneD 45966 Specdb::NmrOneD 45967 Specdb::NmrOneD 45968 Specdb::NmrOneD 45969 Specdb::NmrOneD 45970 Specdb::NmrOneD 45971 Specdb::NmrOneD 45972 Specdb::NmrOneD 45973 Specdb::NmrOneD 45974 Specdb::NmrOneD 45975 Specdb::NmrOneD 45976 Specdb::NmrOneD 45977 Specdb::NmrOneD 45978 Specdb::NmrOneD 45979 Specdb::NmrOneD 45980 Specdb::NmrOneD 45981 HMDB41280 #<Reference:0x000055ce32163f40> Brassicas Unknown generic 3705