1.0 2010-04-08 22:13:28 UTC 2019-11-26 03:15:36 UTC FDB018036 1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanone Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis, Cruciferae) inoculated with the bacterium Pseudomonas cichorii. 1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanone is found in brassicas. C14H14N2OS2 290.404 290.05475446 1-[2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one 1-[2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one 113866-43-6 CSC1=NC(CC(C)=O)C2=C(NC3=CC=CC=C23)S1 InChI=1S/C14H14N2OS2/c1-8(17)7-11-12-9-5-3-4-6-10(9)15-13(12)19-14(16-11)18-2/h3-6,11,15H,7H2,1-2H3 YKKHSMWTSSXPSC-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 3-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Aryl thioethers Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Ketones Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrroles Sulfenyl compounds 3-alkylindole Aromatic heteropolycyclic compound Aryl thioether Azacycle Benzenoid Carbonyl group Heteroaromatic compound Hydrocarbon derivative Ketone 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 Pyrrole Sulfenyl compound logp 2.99 ALOGPS logs -4.27 ALOGPS solubility 1.55e-02 g/l ALOGPS logp 3.71 ChemAxon pka_strongest_acidic 12.06 ChemAxon pka_strongest_basic 2.31 ChemAxon iupac 1-[2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one ChemAxon average_mass 290.404 ChemAxon mono_mass 290.05475446 ChemAxon smiles CSC1=NC(CC(C)=O)C2=C(NC3=CC=CC=C23)S1 ChemAxon formula C14H14N2OS2 ChemAxon inchi InChI=1S/C14H14N2OS2/c1-8(17)7-11-12-9-5-3-4-6-10(9)15-13(12)19-14(16-11)18-2/h3-6,11,15H,7H2,1-2H3 ChemAxon inchikey YKKHSMWTSSXPSC-UHFFFAOYSA-N ChemAxon polar_surface_area 45.22 ChemAxon refractivity 81.41 ChemAxon polarizability 31.12 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21686 Specdb::CMs 165227 Specdb::MsMs 67056 Specdb::MsMs 67057 Specdb::MsMs 67058 Specdb::MsMs 124782 Specdb::MsMs 124783 Specdb::MsMs 124784 Specdb::MsMs 2413039 Specdb::MsMs 2413040 Specdb::MsMs 2413041 Specdb::MsMs 2550102 Specdb::MsMs 2550103 Specdb::MsMs 2550104 HMDB38641 #<Reference:0x000055ce323640b0> Brassicas Unknown generic 3705