1.0 2010-04-08 22:06:04 UTC 2025-11-18 22:55:02 UTC FDB004081 Arctinal Arctinal is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Arctinal can be found in burdock, which makes arctinal a potential biomarker for the consumption of this food product. C12H8OS2 232.321 232.001656258 5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde 5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde CC#CC1=CC=C(S1)C1=CC=C(S1)C=O InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3 ZEAXBOPUTILUGH-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 Aryl-aldehydes Heteroaromatic compounds Hydrocarbon derivatives Organic oxides 2,5-disubstituted thiophene Aldehyde Aromatic heteromonocyclic compound Aryl-aldehyde Bithiophene Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Thiophene logp 3.93 ALOGPS logs -4.04 ALOGPS solubility 2.11e-02 g/l ALOGPS logp 4.14 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde ChemAxon average_mass 232.321 ChemAxon mono_mass 232.001656258 ChemAxon smiles CC#CC1=CC=C(S1)C1=CC=C(S1)C=O ChemAxon formula C12H8OS2 ChemAxon inchi InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3 ChemAxon inchikey ZEAXBOPUTILUGH-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 61.8 ChemAxon polarizability 25.09 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 108687 Specdb::MsMs 108688 Specdb::MsMs 108689 Specdb::MsMs 175971 Specdb::MsMs 175972 Specdb::MsMs 175973 Specdb::MsMs 3599909 Specdb::MsMs 3599910 Specdb::MsMs 3599911 Specdb::MsMs 3599912 Specdb::MsMs 3599913 Specdb::MsMs 3599914 Burdock Type 1 specific Arctium lappa 4217 0.02 0.02 0.02 mg/100 g