1.0 2019-10-16 14:29:42 UTC 2019-10-16 14:29:42 UTC FDB093726 Iberin-cysteine C8H16N2O3S3 284.41 284.032305905 2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid 2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid CS(=O)CCCN=C(S)SCC(N)C(O)=O InChI=1S/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12) TVMBFSAEYQAFEF-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 Alpha amino acids Amino acids Carbonyl compounds Carboxylic acids Dithiocarbamic acid esters Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Sulfinyl compounds Sulfoxides Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Dithiocarbamic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organosulfur compound Primary aliphatic amine Primary amine Sulfenyl compound Sulfinyl compound Sulfoxide logp -1.28 ALOGPS logs -2.63 ALOGPS solubility 6.67e-01 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 1.67 ChemAxon pka_strongest_basic 8.89 ChemAxon iupac 2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid ChemAxon average_mass 284.41 ChemAxon mono_mass 284.032305905 ChemAxon smiles CS(=O)CCCN=C(S)SCC(N)C(O)=O ChemAxon formula C8H16N2O3S3 ChemAxon inchi InChI=1S/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12) ChemAxon inchikey TVMBFSAEYQAFEF-UHFFFAOYSA-N ChemAxon polar_surface_area 92.75 ChemAxon refractivity 71.51 ChemAxon polarizability 29.19 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135077 Specdb::CMs 142811 Specdb::NmrOneD 75192 Specdb::NmrOneD 75193 Specdb::NmrOneD 75194 Specdb::NmrOneD 75195 Specdb::NmrOneD 75196 Specdb::NmrOneD 75197 Specdb::NmrOneD 75198 Specdb::NmrOneD 75199 Specdb::NmrOneD 75200 Specdb::NmrOneD 75201 Specdb::NmrOneD 75202 Specdb::NmrOneD 75203 Specdb::NmrOneD 75204 Specdb::NmrOneD 75205 Specdb::NmrOneD 75206 Specdb::NmrOneD 75207 Specdb::NmrOneD 75208 Specdb::NmrOneD 75209 Specdb::NmrOneD 75210 Specdb::NmrOneD 75211 Specdb::MsMs 2383433 Specdb::MsMs 2383434 Specdb::MsMs 2383435 Specdb::MsMs 2582555 Specdb::MsMs 2582556 Specdb::MsMs 2582557 FOBI:030645