1.0 2010-04-08 22:14:32 UTC 2019-11-26 03:17:47 UTC FDB019713 2-Butylbenzothiazole Flavour component in roasted coconut and cashew nuts. 2-Butylbenzothiazole is found in nuts. C11H13NS 191.293 191.076870111 2-butyl-1,3-benzothiazole 2-butyl-1,3-benzothiazole 54798-95-7 CCCCC1=NC2=CC=CC=C2S1 InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3 TUCSLJFYSQXGEV-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 logp 4.44 ALOGPS logs -3.81 ALOGPS solubility 2.95e-02 g/l ALOGPS melting_point Mp 130° (as picrate) logp 3.83 ChemAxon pka_strongest_basic 2.84 ChemAxon iupac 2-butyl-1,3-benzothiazole ChemAxon average_mass 191.293 ChemAxon mono_mass 191.076870111 ChemAxon smiles CCCCC1=NC2=CC=CC=C2S1 ChemAxon formula C11H13NS ChemAxon inchi InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3 ChemAxon inchikey TUCSLJFYSQXGEV-UHFFFAOYSA-N ChemAxon polar_surface_area 12.89 ChemAxon refractivity 55.4 ChemAxon polarizability 22.14 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9940 Specdb::CMs 171587 Specdb::MsIr 8515 Specdb::MsIr 8516 Specdb::MsMs 287995 Specdb::MsMs 287996 Specdb::MsMs 287997 Specdb::MsMs 326977 Specdb::MsMs 326978 Specdb::MsMs 326979 Specdb::MsMs 2459128 Specdb::MsMs 2459129 Specdb::MsMs 2459130 Specdb::MsMs 2476952 Specdb::MsMs 2476953 Specdb::MsMs 2476954 HMDB40031 #<Reference:0x000055ce320bafa8> Nuts Unknown generic