1.0 2010-04-08 22:14:32 UTC 2019-11-26 03:17:47 UTC FDB019714 2-Hexylbenzothiazole Volatile flavour component of roasted peanuts. 2-Hexylbenzothiazole is found in nuts. C13H17NS 219.346 219.108170239 2-hexyl-1,3-benzothiazole 2-hexyl-1,3-benzothiazole 65718-88-9 CCCCCCC1=NC2=CC=CC=C2S1 InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3 XETMGEVGSLTKRW-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 5.19 ALOGPS logs -4.39 ALOGPS solubility 8.86e-03 g/l ALOGPS melting_point Mp 107° (as picrate) logp 4.72 ChemAxon pka_strongest_basic 2.84 ChemAxon iupac 2-hexyl-1,3-benzothiazole ChemAxon average_mass 219.346 ChemAxon mono_mass 219.108170239 ChemAxon smiles CCCCCCC1=NC2=CC=CC=C2S1 ChemAxon formula C13H17NS ChemAxon inchi InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3 ChemAxon inchikey XETMGEVGSLTKRW-UHFFFAOYSA-N ChemAxon polar_surface_area 12.89 ChemAxon refractivity 64.6 ChemAxon polarizability 26.39 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17413 Specdb::CMs 168254 Specdb::MsMs 304504 Specdb::MsMs 304505 Specdb::MsMs 304506 Specdb::MsMs 347722 Specdb::MsMs 347723 Specdb::MsMs 347724 Specdb::MsMs 2782846 Specdb::MsMs 2782847 Specdb::MsMs 2782848 Specdb::MsMs 2926477 Specdb::MsMs 2926478 Specdb::MsMs 2926479 HMDB40032 #<Reference:0x000055ce31f943e0> Nuts Unknown generic