1.0 2010-04-08 22:09:30 UTC 2019-11-26 03:04:38 UTC FDB011160 Trimethylthiazole Present in coffee, cooked meats and cooked potatoes. Flavouring ingredient. Trimethylthiazole is found in many foods, some of which are tea, animal foods, kohlrabi, and coffee and coffee products. 2,4,5-Trimethyl-1,3-thiazole 2,4,5-Trimethyl-thiazole 2,4,5-Trimethylthiazole FEMA 3325 Thiazole, 2,4,5-trimethyl- Thiazole, 2,4,5-trimethyl- (8CI)(9CI) Thiazole, trimethyl- Trimethyl-thiazole C6H9NS 127.207 127.045569983 trimethyl-1,3-thiazole trimethyl-1,3-thiazole 13623-11-5 CC1=NC(C)=C(C)S1 InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 BAMPVSWRQZNDQC-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2,4,5-trisubstituted thiazoles Organic compounds Organoheterocyclic compounds Azoles Thiazoles Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds 2,4,5-trisubstituted 1,3-thiazole Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound 1,3-thiazole logp 1.99 ALOGPS logs -2.04 ALOGPS solubility 1.15e+00 g/l ALOGPS logp 1.53 ChemAxon pka_strongest_basic 3.97 ChemAxon iupac trimethyl-1,3-thiazole ChemAxon average_mass 127.207 ChemAxon mono_mass 127.045569983 ChemAxon smiles CC1=NC(C)=C(C)S1 ChemAxon formula C6H9NS ChemAxon inchi InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 ChemAxon inchikey BAMPVSWRQZNDQC-UHFFFAOYSA-N ChemAxon polar_surface_area 12.89 ChemAxon refractivity 35.35 ChemAxon polarizability 14.3 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1712 Specdb::NmrOneD 3830 Specdb::NmrOneD 4097 Specdb::CMs 9959 Specdb::CMs 26850 Specdb::CMs 28928 Specdb::CMs 101310 Specdb::CMs 101311 Specdb::CMs 163256 Specdb::MsIr 6000 Specdb::MsIr 6001 Specdb::MsMs 79995 Specdb::MsMs 79996 Specdb::MsMs 79997 Specdb::MsMs 140718 Specdb::MsMs 140719 Specdb::MsMs 140720 Specdb::MsMs 2685870 Specdb::MsMs 2685871 Specdb::MsMs 2685872 Specdb::MsMs 2992274 Specdb::MsMs 2992275 Specdb::MsMs 2992276 HMDB33155 #<Reference:0x000055ce316abaf8> #<Reference:0x000055ce316ab8f0> #<Reference:0x000055ce316ab698> #<Reference:0x000055ce316ab468> #<Reference:0x000055ce316ab288> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Green tea Type 1 Herbal tea Type 1 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.011 0.011 0.011 mg/100 g Mung bean Type 1 specific Vigna radiata 157791 Potato Type 1 specific Solanum tuberosum 4113 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Soy bean Type 1 specific Glycine max 3847 Tea Type 1 specific Camellia sinensis 4442 chocolate cocoa coffee earth hazelnut musty nutty vegetable