1.0 2010-04-08 22:14:32 UTC 2015-07-21 06:38:02 UTC FDB019716 2-Ethylbenzothiazole Claimed food uses not well documented C9H9NS 163.239 163.045569983 2-ethyl-1,3-benzothiazole 2-ethyl-1,3-benzothiazole 936-77-6 CCC1=NC2=CC=CC=C2S1 InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3 CVULGJIRGZVJHQ-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 3.50 ALOGPS logs -2.92 ALOGPS solubility 1.96e-01 g/l ALOGPS melting_point Mp -2.5° logp 2.94 ChemAxon pka_strongest_basic 2.86 ChemAxon iupac 2-ethyl-1,3-benzothiazole ChemAxon average_mass 163.239 ChemAxon mono_mass 163.045569983 ChemAxon smiles CCC1=NC2=CC=CC=C2S1 ChemAxon formula C9H9NS ChemAxon inchi InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3 ChemAxon inchikey CVULGJIRGZVJHQ-UHFFFAOYSA-N ChemAxon polar_surface_area 12.89 ChemAxon refractivity 46.2 ChemAxon polarizability 17.9 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8517 Specdb::MsIr 8518 Specdb::MsMs 293590 Specdb::MsMs 293591 Specdb::MsMs 293592 Specdb::MsMs 334096 Specdb::MsMs 334097 Specdb::MsMs 334098 Specdb::MsMs 2309157 Specdb::MsMs 2309158 Specdb::MsMs 2309159 Specdb::MsMs 2656528 Specdb::MsMs 2656529 Specdb::MsMs 2656530 Specdb::CMs 12534 Specdb::CMs 137952 Specdb::CMs 145686 HMDB40034 #<Reference:0x000055ce32bb4d00>