1.0 2010-04-08 22:09:24 UTC 2019-11-26 03:04:26 UTC FDB010990 2-Methylbenzothiazole Known as an aroma constituent of tea leaves. 2-Methylbenzothiazole is found in tea. 2-Methybenzothiazole 2-Methyl-1,3-benzothiazole 2-Methyl-benzothiazole Benzothiazole, 2-methyl- Spirotrypan C8H7NS 149.213 149.029919919 2-methyl-1,3-benzothiazole 2-methylbenzothiazole 120-75-2 CC1=NC2=CC=CC=C2S1 InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 DXYYSGDWQCSKKO-UHFFFAOYSA-N belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic compounds Organoheterocyclic compounds Benzothiazoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Thiazoles 1,3-benzothiazole Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Thiazole Liquid logp 2.95 ALOGPS logs -2.46 ALOGPS solubility 5.22e-01 g/l ALOGPS melting_point Mp 14° logp 2.24 ChemAxon pka_strongest_basic 2.97 ChemAxon iupac 2-methyl-1,3-benzothiazole ChemAxon average_mass 149.213 ChemAxon mono_mass 149.029919919 ChemAxon smiles CC1=NC2=CC=CC=C2S1 ChemAxon formula C8H7NS ChemAxon inchi InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 ChemAxon inchikey DXYYSGDWQCSKKO-UHFFFAOYSA-N ChemAxon polar_surface_area 12.89 ChemAxon refractivity 41.57 ChemAxon polarizability 15.91 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18609 Specdb::CMs 29945 Specdb::CMs 101292 Specdb::CMs 145951 Specdb::MsMs 87351 Specdb::MsMs 87352 Specdb::MsMs 87353 Specdb::MsMs 149838 Specdb::MsMs 149839 Specdb::MsMs 149840 Specdb::MsMs 449123 Specdb::MsMs 449124 Specdb::MsMs 449125 Specdb::MsMs 449126 Specdb::MsMs 452435 Specdb::MsMs 2230132 Specdb::MsMs 2359436 Specdb::MsMs 2359437 Specdb::MsMs 2359438 Specdb::MsMs 2605703 Specdb::MsMs 2605704 Specdb::MsMs 2605705 Specdb::MsIr 5896 Specdb::MsIr 5897 HMDB33001 #<Reference:0x000055ce33037350> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442