1.0 2010-04-08 22:04:42 UTC 2020-02-24 19:10:14 UTC FDB000779 Asparagusic acid syn-S-oxide Isolated from asparagus (Asparagus officinalis). Asparagusic acid syn-S-oxide is found in asparagus and green vegetables. Asparagusic acid syn-S-oxide C4H6O3S2 166.219 165.975835438 (1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid (1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid 42258-87-7 OC(=O)[C@@H]1CSS(=O)C1 InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1 WKCDMZVXQHXDPX-ZMQIUWNVSA-N belongs to the class of organic compounds known as 1,2-dithiolane-4-carboxylic acids. These are organic compounds containing a 1,2-dithiolane ring that bears a carboxylic acid group at the 4-position. 1,2-dithiolane-4-carboxylic acids Organic compounds Organoheterocyclic compounds Dithiolanes Dithiolanecarboxylic acids Aliphatic heteromonocyclic compounds 1,2-dithiolanes Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfinyl compounds Thiosulfinic acid esters 1,2-dithiolane 1,2-dithiolane-4-carboxylic acid Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Sulfinyl compound Thiosulfinic acid ester melting_point Mp 118-120° logp 0.088 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac (1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid ChemAxon average_mass 166.219 ChemAxon mono_mass 165.975835438 ChemAxon smiles OC(=O)[C@@H]1CSS(=O)C1 ChemAxon formula C4H6O3S2 ChemAxon inchi InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1 ChemAxon inchikey WKCDMZVXQHXDPX-ZMQIUWNVSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 35.48 ChemAxon polarizability 14.31 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB29612 #<Reference:0x000055ce32c14ac0> Asparagus Type 1 specific Asparagus officinalis 4686 Green vegetables Unknown generic