1.0 2010-04-08 22:05:53 UTC 2025-11-18 22:53:20 UTC FDB003646 Methylcysteine sulfoxide Methylcysteine sulfoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methylcysteine sulfoxide can be found in soft-necked garlic, which makes methylcysteine sulfoxide a potential biomarker for the consumption of this food product. C22H37NO5S2 459.66 459.211315643 2-(methylamino)-3-sulfanylpropanoic acid; 5-[2-(octane-1-sulfinyl)propyl]-2H-1,3-benzodioxole 2-(methylamino)-3-sulfanylpropanoic acid; sulfoxide CNC(CS)C(O)=O.CCCCCCCCS(=O)C(C)CC1=CC2=C(OCO2)C=C1 InChI=1S/C18H28O3S.C4H9NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-5-3(2-8)4(6)7/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3,5,8H,2H2,1H3,(H,6,7) NLJMYOADVICNFV-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 Acetals Alkylthiols Alpha amino acids Amino acids Benzenoids Benzodioxoles Carbonyl compounds Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Sulfinyl compounds Sulfoxides Acetal Alkylthiol Alpha-amino acid Amine Amino acid Aromatic heteropolycyclic compound Benzenoid Benzodioxole Carbonyl group Carboxylic acid Cysteine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Secondary aliphatic amine Secondary amine Sulfinyl compound Sulfoxide logp 4.39 ALOGPS logs -4.07 ALOGPS solubility 2.76e-02 g/l ALOGPS logp 4.2 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 2-(methylamino)-3-sulfanylpropanoic acid; 5-[2-(octane-1-sulfinyl)propyl]-2H-1,3-benzodioxole ChemAxon average_mass 459.66 ChemAxon mono_mass 459.211315643 ChemAxon smiles CNC(CS)C(O)=O.CCCCCCCCS(=O)C(C)CC1=CC2=C(OCO2)C=C1 ChemAxon formula C22H37NO5S2 ChemAxon inchi InChI=1S/C18H28O3S.C4H9NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-5-3(2-8)4(6)7/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3,5,8H,2H2,1H3,(H,6,7) ChemAxon inchikey NLJMYOADVICNFV-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 92.47 ChemAxon polarizability 37.48 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 92364 Specdb::MsMs 92365 Specdb::MsMs 92366 Specdb::MsMs 155961 Specdb::MsMs 155962 Specdb::MsMs 155963 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682