1.0 2010-04-08 22:15:22 UTC 2020-02-24 19:11:01 UTC FDB020941 S-Propyl thiosulfate Constituent of Allium cepa (onion). S-Propyl thiosulfate is found in garden onion and onion-family vegetables. C3H8O3S2 156.224 155.991485502 (propylsulfanyl)sulfonic acid propylsulfanylsulfonic acid CCCSS(O)(=O)=O InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6) XXRSQNIODUGKPF-UHFFFAOYSA-N belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). S-alkyl thiosulfates Organic compounds Organic acids and derivatives Organic thiosulfuric acids and derivatives S-alkyl thiosulfates Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organosulfur compound S-alkyl thiosulfate Sulfenyl compound logp -1.08 ALOGPS logs -1.01 ALOGPS solubility 1.54e+01 g/l ALOGPS logp 0.91 ChemAxon pka_strongest_acidic -1.5 ChemAxon iupac (propylsulfanyl)sulfonic acid ChemAxon average_mass 156.224 ChemAxon mono_mass 155.991485502 ChemAxon smiles CCCSS(O)(=O)=O ChemAxon formula C3H8O3S2 ChemAxon inchi InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6) ChemAxon inchikey XXRSQNIODUGKPF-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 34.02 ChemAxon polarizability 14.29 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9137 Specdb::MsIr 9138 Specdb::MsIr 9139 Specdb::CMs 24138 Specdb::CMs 159939 Specdb::NmrOneD 44662 Specdb::NmrOneD 44663 Specdb::NmrOneD 44664 Specdb::NmrOneD 44665 Specdb::NmrOneD 44666 Specdb::NmrOneD 44667 Specdb::NmrOneD 44668 Specdb::NmrOneD 44669 Specdb::NmrOneD 44670 Specdb::NmrOneD 44671 Specdb::NmrOneD 44672 Specdb::NmrOneD 44673 Specdb::NmrOneD 44674 Specdb::NmrOneD 44675 Specdb::NmrOneD 44676 Specdb::NmrOneD 44677 Specdb::NmrOneD 44678 Specdb::NmrOneD 44679 Specdb::NmrOneD 44680 Specdb::NmrOneD 44681 Specdb::MsMs 319480 Specdb::MsMs 319481 Specdb::MsMs 319482 Specdb::MsMs 366610 Specdb::MsMs 366611 Specdb::MsMs 366612 Specdb::MsMs 2256427 Specdb::MsMs 2258148 Specdb::MsMs 2738692 Specdb::MsMs 2738693 Specdb::MsMs 2738694 Specdb::MsMs 2969642 Specdb::MsMs 2969643 Specdb::MsMs 2969644 HMDB41066 #<Reference:0x000055ce30bba5e0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875