1.0 2010-04-08 22:11:56 UTC 2019-11-26 03:11:52 UTC FDB015575 Sinalbin A Isolated from Sinapis alba (white mustard). Sinalbin A is found in brassicas, herbs and spices, and white mustard. Sinalbin A C12H12N2O2S2 280.366 280.034019018 2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole 2-methanesulfinyl-9-methoxy-4H-[1,3]thiazino[6,5-b]indole CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12 InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3 IVCVQRJWYKCARE-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 Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles Sulfinyl compounds Sulfoxides 3-alkylindole Aromatic heteropolycyclic compound Aryl thioether Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative 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 Substituted pyrrole Sulfinyl compound Sulfoxide logp 1.50 ALOGPS logs -2.47 ALOGPS solubility 9.43e-01 g/l ALOGPS logp 1.45 ChemAxon pka_strongest_basic 1.1 ChemAxon iupac 2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole ChemAxon average_mass 280.366 ChemAxon mono_mass 280.034019018 ChemAxon smiles CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12 ChemAxon formula C12H12N2O2S2 ChemAxon inchi InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3 ChemAxon inchikey IVCVQRJWYKCARE-UHFFFAOYSA-N ChemAxon polar_surface_area 43.59 ChemAxon refractivity 76.66 ChemAxon polarizability 28.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46638 Specdb::MsMs 46639 Specdb::MsMs 46640 Specdb::MsMs 161121 Specdb::MsMs 161122 Specdb::MsMs 161123 Specdb::MsMs 2454403 Specdb::MsMs 2454404 Specdb::MsMs 2454405 Specdb::MsMs 2483775 Specdb::MsMs 2483776 Specdb::MsMs 2483777 Specdb::CMs 23628 Specdb::CMs 132372 Specdb::CMs 140106 HMDB36650 #<Reference:0x000055ce33277728> Brassicas Unknown generic 3705 Herbs and Spices Unknown generic Mustard Type 2 specific Radish Type 1 specific Raphanus sativus 3726 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 White mustard Type 1 specific Sinapis alba 3728