1.0 2010-04-08 22:09:28 UTC 2019-11-26 03:04:35 UTC FDB011119 3-Methylthiophene Maillard product, present in roast coffee aroma. 3-Methylthiophene is found in coffee and coffee products and guava. 3-Methyl-thiophene 3-Thiotolene b-Thiotolene Beta-methylthiophene Methyl-3-thiophene P3MT Poly(3-methylthiophene) Thiophene, 3-methyl- Thiophene, 3-methyl-, homopolymer C5H6S 98.166 98.019020882 3-methylthiophene 3-methylthiophene 616-44-4 CC1=CSC=C1 InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 QENGPZGAWFQWCZ-UHFFFAOYSA-N belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Heteroaromatic compounds Organic compounds Organoheterocyclic compounds Heteroaromatic compounds Aromatic heteromonocyclic compounds Hydrocarbon derivatives Thiophenes Aromatic heteromonocyclic compound Heteroaromatic compound Hydrocarbon derivative Thiophene logp 2.28 ALOGPS logs -1.97 ALOGPS solubility 1.05e+00 g/l ALOGPS melting_point Mp -69° logp 2.27 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 3-methylthiophene ChemAxon average_mass 98.166 ChemAxon mono_mass 98.019020882 ChemAxon smiles CC1=CSC=C1 ChemAxon formula C5H6S ChemAxon inchi InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 ChemAxon inchikey QENGPZGAWFQWCZ-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 28.2 ChemAxon polarizability 10.68 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2591 Specdb::CMs 156162 Specdb::MsMs 80130 Specdb::MsMs 80131 Specdb::MsMs 80132 Specdb::MsMs 140910 Specdb::MsMs 140911 Specdb::MsMs 140912 Specdb::MsMs 2788456 Specdb::MsMs 2788457 Specdb::MsMs 2788458 Specdb::MsMs 2920028 Specdb::MsMs 2920029 Specdb::MsMs 2920030 Specdb::MsIr 5966 Specdb::MsIr 5967 Specdb::NmrOneD 118158 Specdb::NmrOneD 118159 Specdb::NmrOneD 118160 Specdb::NmrOneD 118161 Specdb::NmrOneD 118162 Specdb::NmrOneD 118163 Specdb::NmrOneD 118164 Specdb::NmrOneD 118165 Specdb::NmrOneD 118166 Specdb::NmrOneD 118167 Specdb::NmrOneD 118168 Specdb::NmrOneD 118169 Specdb::NmrOneD 118170 Specdb::NmrOneD 118171 Specdb::NmrOneD 118172 Specdb::NmrOneD 118173 Specdb::NmrOneD 118174 Specdb::NmrOneD 118175 Specdb::NmrOneD 118176 Specdb::NmrOneD 118177 HMDB33119 #<Reference:0x000055ce325cf4d0> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Guava Type 1 specific Psidium guajava 120290 Robusta coffee Type 1 specific Coffea canephora 49390