1.0 2010-04-08 22:09:35 UTC 2025-11-18 23:26:26 UTC FDB011345 Spirobrassinin (s)-spirobrassinin is a member of the class of compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole (s)-spirobrassinin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-spirobrassinin can be found in brassicas, which makes (s)-spirobrassinin a potential biomarker for the consumption of this food product. 2'-(Methylthio)spiro[3H-indole-3,5'(4'H)thiazol]-2(1H)-one, 9CI C11H10N2OS2 250.34 250.023454332 5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one 5'-(methylsulfanyl)-1H,3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one 113866-40-3 CSC1=NCC2(S1)C(=O)NC1=C2C=CC=C1 InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14) FUHQSEOSBHASCH-UHFFFAOYSA-N belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Sulfenyl compounds Thiazolines Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Dihydroindole Hydrocarbon derivative Lactam Meta-thiazoline Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Sulfenyl compound logp 2.05 ALOGPS logs -2.77 ALOGPS solubility 4.29e-01 g/l ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 12.65 ChemAxon pka_strongest_basic 3.04 ChemAxon iupac 5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one ChemAxon average_mass 250.34 ChemAxon mono_mass 250.023454332 ChemAxon smiles CSC1=NCC2(S1)C(=O)NC1=C2C=CC=C1 ChemAxon formula C11H10N2OS2 ChemAxon inchi InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14) ChemAxon inchikey FUHQSEOSBHASCH-UHFFFAOYSA-N ChemAxon polar_surface_area 41.46 ChemAxon refractivity 69.39 ChemAxon polarizability 25.27 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15993 Specdb::CMs 154333 Specdb::MsMs 12551 Specdb::MsMs 12552 Specdb::MsMs 12553 Specdb::MsMs 19223 Specdb::MsMs 19224 Specdb::MsMs 19225 Specdb::MsMs 2821545 Specdb::MsMs 2821546 Specdb::MsMs 2821547 Specdb::MsMs 2857554 Specdb::MsMs 2857555 Specdb::MsMs 2857556 HMDB0035974 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711 Radish Type 1 specific Raphanus sativus 3726