1.0 2010-04-08 22:10:24 UTC 2019-11-26 03:07:46 UTC FDB012863 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene Isolated from Tagetes subspecies [DFC]. 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene is found in herbs and spices. 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, acetate 4-(2,2'-Bithien-5-yl)but-3-yn-1-yl acetate 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetate 5-(4-Acetoxybut-1-ynyl)-2-2'-bithiophene 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene 5-4-ACETOXYBUT-1-ynyl-2-2-bithiophene C14H12O2S2 276.374 276.027871008 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate 1219-28-9 CC(=O)OCCC#CC1=CC=C(S1)C1=CC=CS1 InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 KHPAKGUGOFYJNA-UHFFFAOYSA-N belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Bi- and oligothiophenes Organic compounds Organoheterocyclic compounds Bi- and oligothiophenes Aromatic heteromonocyclic compounds 2,5-disubstituted thiophenes Carbonyl compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 2,5-disubstituted thiophene Aromatic heteromonocyclic compound Bithiophene Carbonyl group Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Thiophene 2,2'-bithiophenes a small molecule logp 4.61 ALOGPS logs -4.14 ALOGPS solubility 2.02e-02 g/l ALOGPS logp 3.74 ChemAxon pka_strongest_basic -7 ChemAxon iupac 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate ChemAxon average_mass 276.374 ChemAxon mono_mass 276.027871008 ChemAxon smiles CC(=O)OCCC#CC1=CC=C(S1)C1=CC=CS1 ChemAxon formula C14H12O2S2 ChemAxon inchi InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 ChemAxon inchikey KHPAKGUGOFYJNA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 71.11 ChemAxon polarizability 30.13 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9431 Specdb::CMs 151649 Specdb::MsMs 100257 Specdb::MsMs 100258 Specdb::MsMs 100259 Specdb::MsMs 165525 Specdb::MsMs 165526 Specdb::MsMs 165527 Specdb::MsMs 2692649 Specdb::MsMs 2692650 Specdb::MsMs 2692651 Specdb::MsMs 2985527 Specdb::MsMs 2985528 Specdb::MsMs 2985529 HMDB34454 17181 #<Reference:0x000055ce32624cf0> Herbs and Spices Unknown generic