1.0 2010-04-08 22:09:28 UTC 2019-11-26 03:04:35 UTC FDB011118 2-Methylthiophene Maillard product; present in roast beef and coffee aromas. 2-Methylthiophene is found in coffee and coffee products, animal foods, and guava. 2-Methylthiacyclopentadiene a-Thiotolene C5H6S 98.166 98.019020882 2-methylthiophene 2-methylthiophene 554-14-3 CC1=CC=CS1 InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 XQQBUAPQHNYYRS-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 Liquid logp 2.30 ALOGPS logs -2.05 ALOGPS solubility 8.80e-01 g/l ALOGPS melting_point -63.4 oC logp 2.4 ChemAxon iupac 2-methylthiophene ChemAxon average_mass 98.166 ChemAxon mono_mass 98.019020882 ChemAxon smiles CC1=CC=CS1 ChemAxon formula C5H6S ChemAxon inchi InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 ChemAxon inchikey XQQBUAPQHNYYRS-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 28.22 ChemAxon polarizability 10.64 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5964 Specdb::MsIr 5965 Specdb::MsMs 69735 Specdb::MsMs 69736 Specdb::MsMs 69737 Specdb::MsMs 128070 Specdb::MsMs 128071 Specdb::MsMs 128072 Specdb::MsMs 2297117 Specdb::MsMs 2297118 Specdb::MsMs 2297119 Specdb::MsMs 2642520 Specdb::MsMs 2642521 Specdb::MsMs 2642522 Specdb::CMs 2624 Specdb::CMs 147439 Specdb::NmrOneD 4489 Specdb::NmrOneD 4616 Specdb::NmrOneD 274478 Specdb::NmrOneD 274479 Specdb::NmrOneD 274480 Specdb::NmrOneD 274481 Specdb::NmrOneD 274482 Specdb::NmrOneD 274483 Specdb::NmrOneD 274484 Specdb::NmrOneD 274485 Specdb::NmrOneD 274486 Specdb::NmrOneD 274487 Specdb::NmrOneD 274488 Specdb::NmrOneD 274489 Specdb::NmrOneD 274490 Specdb::NmrOneD 274491 Specdb::NmrOneD 274492 Specdb::NmrOneD 274493 Specdb::NmrOneD 274494 Specdb::NmrOneD 274495 Specdb::NmrOneD 274496 Specdb::NmrOneD 274497 HMDB33118 #<Reference:0x000055ce334bc9e8> Arabica coffee Type 1 specific Coffea arabica 13443 Blackberry Type 1 specific Rubus Coffee and coffee products Unknown generic Evergreen blackberry Type 1 specific Rubus laciniatus Guava Type 1 specific Psidium guajava 120290 Robusta coffee Type 1 specific Coffea canephora 49390 alliaceous green onion roasted sulfur sulfurous