1.0 2010-04-08 22:15:17 UTC 2019-11-26 03:19:32 UTC FDB020833 Brassitin Stress metabolite from Japanese radish Daikon (Raphanus sativus variety hortensis, Cruciferae), inoculated with Pseudomonas cichorii. Brassitin is found in brassicas and root vegetables. S-Methyl 1H-indole-3-ylmethylcarbamothioate, 9CI C11H12N2OS 220.291 220.067033706 N-(1H-indol-3-ylmethyl)(methylsulfanyl)formamide N-(1H-indol-3-ylmethyl)methylsulfanylformamide 113866-42-5 CSC(=O)NCC1=CNC2=C1C=CC=C2 InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) GHGDPZHQDKPWOJ-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 Azacyclic compounds Benzenoids Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Sulfenyl compounds Thiocarbamic acid derivatives 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonic acid derivative Carbonyl group Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfenyl compound Thiocarbamic acid derivative logp 1.94 ALOGPS logs -3.61 ALOGPS solubility 5.43e-02 g/l ALOGPS logp 2.39 ChemAxon pka_strongest_acidic 15.67 ChemAxon iupac N-(1H-indol-3-ylmethyl)(methylsulfanyl)formamide ChemAxon average_mass 220.291 ChemAxon mono_mass 220.067033706 ChemAxon smiles CSC(=O)NCC1=CNC2=C1C=CC=C2 ChemAxon formula C11H12N2OS ChemAxon inchi InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) ChemAxon inchikey GHGDPZHQDKPWOJ-UHFFFAOYSA-N ChemAxon polar_surface_area 44.89 ChemAxon refractivity 62.98 ChemAxon polarizability 23.65 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25973 Specdb::CMs 137542 Specdb::CMs 145276 Specdb::MsMs 323524 Specdb::MsMs 323525 Specdb::MsMs 323526 Specdb::MsMs 371707 Specdb::MsMs 371708 Specdb::MsMs 371709 Specdb::MsMs 2746456 Specdb::MsMs 2746457 Specdb::MsMs 2746458 Specdb::MsMs 2932005 Specdb::MsMs 2932006 Specdb::MsMs 2932007 HMDB40977 #<Reference:0x000055ce3245e718> Brassicas Unknown generic 3705 Root vegetables Unknown generic