1.0 2010-04-08 22:11:56 UTC 2019-11-26 03:11:52 UTC FDB015574 Sinalbin B Isolated from Sinapis alba (white mustard). Sinalbin B is found in brassicas, herbs and spices, and white mustard. Sinalbin B C12H12N2OS2 264.366 264.039104396 9-methoxy-2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole 9-methoxy-2-(methylsulfanyl)-4H-[1,3]thiazino[6,5-b]indole CON1C2=C(CN=C(SC)S2)C2=CC=CC=C12 InChI=1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3 JCYHQSOLTRRNNC-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 Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles Sulfenyl compounds 3-alkylindole Aromatic heteropolycyclic compound Aryl thioether Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole Sulfenyl compound logp 2.96 ALOGPS logs -3.51 ALOGPS solubility 8.08e-02 g/l ALOGPS logp 3.31 ChemAxon pka_strongest_basic 2.75 ChemAxon iupac 9-methoxy-2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole ChemAxon average_mass 264.366 ChemAxon mono_mass 264.039104396 ChemAxon smiles CON1C2=C(CN=C(SC)S2)C2=CC=CC=C12 ChemAxon formula C12H12N2OS2 ChemAxon inchi InChI=1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3 ChemAxon inchikey JCYHQSOLTRRNNC-UHFFFAOYSA-N ChemAxon polar_surface_area 26.52 ChemAxon refractivity 75.06 ChemAxon polarizability 28.07 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24679 Specdb::CMs 132169 Specdb::CMs 139903 Specdb::MsMs 71502 Specdb::MsMs 71503 Specdb::MsMs 71504 Specdb::MsMs 130191 Specdb::MsMs 130192 Specdb::MsMs 130193 Specdb::MsMs 2279593 Specdb::MsMs 2279594 Specdb::MsMs 2279595 Specdb::MsMs 3088819 Specdb::MsMs 3088820 Specdb::MsMs 3088821 HMDB36649 #<Reference:0x000055ce31e5cdb0> Brassicas Unknown generic 3705 Herbs and Spices Unknown generic White mustard Type 1 specific Sinapis alba 3728