1.0 2010-04-08 22:10:21 UTC 2025-11-18 23:39:31 UTC FDB012782 S-Propyl 1-propanesulfinothioate Isolated from onions, garlic and other alliums. S-Propyl 1-propanesulfinothioate is found in onion-family vegetables. 1-Propanesulfinothioic acid, S-propyl ester O-benzoylthiamine S-Propyl 1-propanesulfinothioate, 9CI S-Propyl propane-1-thiosulphinate C6H14OS2 166.305 166.04860645 1-[(propane-1-sulfinyl)sulfanyl]propane 1-[(propane-1-sulfinyl)sulfanyl]propane 1948-52-3 CCCSS(=O)CCC InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3 XPRZAEWSYWTDSQ-UHFFFAOYSA-N belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). Thiosulfinic acid esters Organic compounds Organic acids and derivatives Thiosulfinic acid esters Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Sulfinyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organosulfur compound Sulfenyl compound Sulfinyl compound Thiosulfinic acid ester logp 1.61 ALOGPS logs -1.26 ALOGPS solubility 9.19e+00 g/l ALOGPS logp 2.16 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac 1-[(propane-1-sulfinyl)sulfanyl]propane ChemAxon average_mass 166.305 ChemAxon mono_mass 166.04860645 ChemAxon smiles CCCSS(=O)CCC ChemAxon formula C6H14OS2 ChemAxon inchi InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3 ChemAxon inchikey XPRZAEWSYWTDSQ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 45.15 ChemAxon polarizability 18.65 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6588 Specdb::MsIr 6589 Specdb::CMs 13432 Specdb::CMs 174417 Specdb::NmrOneD 126198 Specdb::NmrOneD 126199 Specdb::NmrOneD 126200 Specdb::NmrOneD 126201 Specdb::NmrOneD 126202 Specdb::NmrOneD 126203 Specdb::NmrOneD 126204 Specdb::NmrOneD 126205 Specdb::NmrOneD 126206 Specdb::NmrOneD 126207 Specdb::NmrOneD 126208 Specdb::NmrOneD 126209 Specdb::NmrOneD 126210 Specdb::NmrOneD 126211 Specdb::NmrOneD 126212 Specdb::NmrOneD 126213 Specdb::NmrOneD 126214 Specdb::NmrOneD 126215 Specdb::NmrOneD 126216 Specdb::NmrOneD 126217 Specdb::MsMs 53028 Specdb::MsMs 53029 Specdb::MsMs 53030 Specdb::MsMs 170643 Specdb::MsMs 170644 Specdb::MsMs 170645 Specdb::MsMs 2250477 Specdb::MsMs 2810147 Specdb::MsMs 2810148 Specdb::MsMs 2810149 Specdb::MsMs 2899536 Specdb::MsMs 2899537 Specdb::MsMs 2899538 HMDB34394 #<Reference:0x000055ce333efd58> 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