1.0 2010-04-08 22:14:31 UTC 2015-07-21 06:37:45 UTC FDB019687 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine Strecker degradation product formed from 2,3-butanedione and methionine C12H20N2S 224.366 224.13471934 2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine 2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine 92233-83-5 CSCCCCC1=C(C)N=C(C)C(C)=N1 InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3 KGBPITFLJDEWLV-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazines Organic compounds Organoheterocyclic compounds Diazines Pyrazines Aromatic heteromonocyclic compounds Azacyclic compounds Dialkylthioethers Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Sulfenyl compounds Aromatic heteromonocyclic compound Azacycle Dialkylthioether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Organosulfur compound Pyrazine Sulfenyl compound Thioether logp 3.25 ALOGPS logs -3.70 ALOGPS solubility 4.44e-02 g/l ALOGPS logp 1.85 ChemAxon pka_strongest_basic 2.07 ChemAxon iupac 2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine ChemAxon average_mass 224.366 ChemAxon mono_mass 224.13471934 ChemAxon smiles CSCCCCC1=C(C)N=C(C)C(C)=N1 ChemAxon formula C12H20N2S ChemAxon inchi InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3 ChemAxon inchikey KGBPITFLJDEWLV-UHFFFAOYSA-N ChemAxon polar_surface_area 25.78 ChemAxon refractivity 66.55 ChemAxon polarizability 27.42 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20727 Specdb::CMs 174678 Specdb::MsMs 312166 Specdb::MsMs 312167 Specdb::MsMs 312168 Specdb::MsMs 357346 Specdb::MsMs 357347 Specdb::MsMs 357348 Specdb::MsMs 2779858 Specdb::MsMs 2779859 Specdb::MsMs 2779860 Specdb::MsMs 2925166 Specdb::MsMs 2925167 Specdb::MsMs 2925168 HMDB40005 #<Reference:0x000055ce320a5cc0>