1.0 2010-04-08 22:04:37 UTC 2025-11-18 22:19:32 UTC FDB000551 (R)C(R)S-S-Propylcysteine sulfoxide Occurs free in onion bulbs (Allium cepa). (R)C(R)S-S-Propylcysteine sulfoxide is found in garden onion and onion-family vegetables. C6H13NO3S 179.237 179.061613977 2-amino-3-(propane-1-sulfinyl)propanoic acid 2-amino-3-(propane-1-sulfinyl)propanoic acid 17935-27-2 CCCS(=O)CC(N)C(O)=O InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) JZKMSAGUCSIIAH-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfinyl compound Sulfoxide logp -2.02 ALOGPS logs -0.73 ALOGPS solubility 3.33e+01 g/l ALOGPS melting_point Mp 161-162° logp -3.6 ChemAxon pka_strongest_acidic 1.92 ChemAxon pka_strongest_basic 8.45 ChemAxon iupac 2-amino-3-(propane-1-sulfinyl)propanoic acid ChemAxon average_mass 179.237 ChemAxon mono_mass 179.061613977 ChemAxon smiles CCCS(=O)CC(N)C(O)=O ChemAxon formula C6H13NO3S ChemAxon inchi InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) ChemAxon inchikey JZKMSAGUCSIIAH-UHFFFAOYSA-N ChemAxon polar_surface_area 80.39 ChemAxon refractivity 43.83 ChemAxon polarizability 18.15 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66828 Specdb::MsMs 66829 Specdb::MsMs 66830 Specdb::MsMs 124494 Specdb::MsMs 124495 Specdb::MsMs 124496 Specdb::MsMs 2661439 Specdb::MsMs 2661440 Specdb::MsMs 2661441 Specdb::MsMs 3021369 Specdb::MsMs 3021370 Specdb::MsMs 3021371 Specdb::CMs 25981 Specdb::CMs 41362 Specdb::CMs 137908 Specdb::CMs 145642 Specdb::NmrOneD 108898 Specdb::NmrOneD 108899 Specdb::NmrOneD 108900 Specdb::NmrOneD 108901 Specdb::NmrOneD 108902 Specdb::NmrOneD 108903 Specdb::NmrOneD 108904 Specdb::NmrOneD 108905 Specdb::NmrOneD 108906 Specdb::NmrOneD 108907 Specdb::NmrOneD 108908 Specdb::NmrOneD 108909 Specdb::NmrOneD 108910 Specdb::NmrOneD 108911 Specdb::NmrOneD 108912 Specdb::NmrOneD 108913 Specdb::NmrOneD 108914 Specdb::NmrOneD 108915 Specdb::NmrOneD 108916 Specdb::NmrOneD 108917 HMDB0029442 Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875