1.0 2010-04-08 22:13:29 UTC 2019-11-26 03:15:39 UTC FDB018068 S-(Allylthio)-L-cysteine Isolated from garlic (Allium sativum). Potential nutriceutical. S-(Allylthio)-L-cysteine is found in garlic and onion-family vegetables. S-(Allylthio)cysteine; L-form C6H11NO2S2 193.287 193.023119981 2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid 2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid 2281-22-3 NC(CSSCC=C)C(O)=O InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) WYQZZUUUOXNSCS-UHFFFAOYSA-N belongs to the class of organic compounds known as cysteine and derivatives. Cysteine 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. Cysteine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Allyl sulfur compounds Alpha amino acids Amino acids Carbonyl compounds Carboxylic acids Dialkyldisulfides Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfenyl compounds Aliphatic acyclic compound Allyl sulfur compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Dialkyldisulfide Hydrocarbon derivative Monocarboxylic acid or derivatives Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound logp -1.78 ALOGPS logs -1.89 ALOGPS solubility 2.48e+00 g/l ALOGPS melting_point Mp 187-188° dec. logp -1.6 ChemAxon pka_strongest_acidic 2.26 ChemAxon pka_strongest_basic 9.04 ChemAxon iupac 2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid ChemAxon average_mass 193.287 ChemAxon mono_mass 193.023119981 ChemAxon smiles NC(CSSCC=C)C(O)=O ChemAxon formula C6H11NO2S2 ChemAxon inchi InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) ChemAxon inchikey WYQZZUUUOXNSCS-UHFFFAOYSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 50.14 ChemAxon polarizability 19.5 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83493 Specdb::MsMs 83494 Specdb::MsMs 83495 Specdb::MsMs 145101 Specdb::MsMs 145102 Specdb::MsMs 145103 Specdb::MsMs 2806394 Specdb::MsMs 2806395 Specdb::MsMs 2806396 Specdb::MsMs 2875856 Specdb::MsMs 2875857 Specdb::MsMs 2875858 Specdb::MsIr 8002 Specdb::MsIr 8003 Specdb::MsIr 8004 Specdb::NmrOneD 27862 Specdb::NmrOneD 27863 Specdb::NmrOneD 27864 Specdb::NmrOneD 27865 Specdb::NmrOneD 27866 Specdb::NmrOneD 27867 Specdb::NmrOneD 27868 Specdb::NmrOneD 27869 Specdb::NmrOneD 27870 Specdb::NmrOneD 27871 Specdb::NmrOneD 27872 Specdb::NmrOneD 27873 Specdb::NmrOneD 27874 Specdb::NmrOneD 27875 Specdb::NmrOneD 27876 Specdb::NmrOneD 27877 Specdb::NmrOneD 27878 Specdb::NmrOneD 27879 Specdb::NmrOneD 27880 Specdb::NmrOneD 27881 Specdb::CMs 22463 Specdb::CMs 45967 Specdb::CMs 127953 Specdb::CMs 164075 Specdb::CMs 967382 Specdb::CMs 967383 Specdb::CMs 967384 HMDB38669 #<Reference:0x000055ce3057f748> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Garlic Type 1 specific Allium sativum 4682 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875