1.0 2016-09-30 23:05:29 UTC 2020-04-22 15:12:33 UTC BMDB0003585 BMDB03585 Thiocysteine 3-(Thiosulfeno)-alanine 3-Disulfanyl-L-alanine (2S)-2-Amino-3-disulfanylpropanoate (2S)-2-Amino-3-disulphanylpropanoate (2S)-2-Amino-3-disulphanylpropanoic acid C3H7NO2S2 153.223 152.991819853 (2S)-2-amino-3-disulfanylpropanoic acid (2S)-2-amino-3-disulfanylpropanoic acid 5652-32-4 N[C@H](CSS)C(O)=O InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XBKONSCREBSMCS-UWTATZPHSA-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives Amino acids Carbonyl compounds Carboxylic acids D-alpha-amino acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Sulfenyl compounds Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives D-alpha-amino 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 Sulfenyl compound Aliphatic acyclic compounds Solid logp -1.917 logp -2.04 ALOGPS logs -1.03 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 2.04 ChemAxon pka_strongest_basic 8.9 ChemAxon iupac (2S)-2-amino-3-disulfanylpropanoic acid ChemAxon average_mass 153.223 ChemAxon mono_mass 152.991819853 ChemAxon smiles N[C@H](CSS)C(O)=O ChemAxon formula C3H7NO2S2 ChemAxon inchi InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 ChemAxon inchikey XBKONSCREBSMCS-UWTATZPHSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 33.99 ChemAxon polarizability 14.19 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2013 Specdb::MsIr 2014 Specdb::MsIr 2015 Specdb::CMs 11726 Specdb::CMs 38636 Specdb::CMs 152131 Specdb::MsMs 291892 Specdb::MsMs 291893 Specdb::MsMs 291894 Specdb::MsMs 331918 Specdb::MsMs 331919 Specdb::MsMs 331920 Specdb::MsMs 2677860 Specdb::MsMs 2677861 Specdb::MsMs 2677862 Specdb::MsMs 3031193 Specdb::MsMs 3031194 Specdb::MsMs 3031195 Specdb::NmrOneD 28382 Specdb::NmrOneD 28383 Specdb::NmrOneD 28384 Specdb::NmrOneD 28385 Specdb::NmrOneD 28386 Specdb::NmrOneD 28387 Specdb::NmrOneD 28388 Specdb::NmrOneD 28389 Specdb::NmrOneD 28390 Specdb::NmrOneD 28391 Specdb::NmrOneD 28392 Specdb::NmrOneD 28393 Specdb::NmrOneD 28394 Specdb::NmrOneD 28395 Specdb::NmrOneD 28396 Specdb::NmrOneD 28397 Specdb::NmrOneD 28398 Specdb::NmrOneD 28399 Specdb::NmrOneD 28400 Specdb::NmrOneD 28401 FDB023203 C01962 439614 28839 38786