1.0 2010-04-08 22:08:07 UTC 2020-02-24 19:10:55 UTC FDB008510 Methyl methanethiosulfonate Isolated from cauliflower (Brassica oleracea variety botrytis). Detected in the aroma of caucas (Allium victorialis). Antimutagenic agent. Methyl methanethiosulfonate is found in onion-family vegetables and brassicas. Dimethyl thiosulfonate Methanesulfonic acid, thio-, s-methyl ester Methanesulfonothioic acid, s-methyl ester Methanethiosulfonic acid, s-methyl ester Methyl methanesulfonothioate Methyl methanethio-sulfonate Methyl methanethiolsulfonate Methyl methanethiolsulfonic acid Methyl methanethiolsulphonate Methyl methanethiolsulphonic acid Methyl methanethiosulfonate Methylmethanethiosulfonate MMTS S-methyl methanesulfonothioate S-methyl methanethiosulfonate S-methyl methanethiosulphonate S-methyl methylthiosulfonate S-methyl thiomethanesulfonate C2H6O2S2 126.198 125.980920816 (methanesulfonylsulfanyl)methane methyl methanethiosulfonate 2949-92-0 CSS(C)(=O)=O InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 XYONNSVDNIRXKZ-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). Sulfonyls Organic compounds Organosulfur compounds Sulfonyls Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Sulfenyl compound Sulfonyl a small molecule sulfonic acid derivative logp -0.40 ALOGPS logs -0.57 ALOGPS solubility 3.43e+01 g/l ALOGPS logp -0.062 ChemAxon pka_strongest_basic -9.1 ChemAxon iupac (methanesulfonylsulfanyl)methane ChemAxon average_mass 126.198 ChemAxon mono_mass 125.980920816 ChemAxon smiles CSS(C)(=O)=O ChemAxon formula C2H6O2S2 ChemAxon inchi InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 ChemAxon inchikey XYONNSVDNIRXKZ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 27.54 ChemAxon polarizability 11.3 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4929 Specdb::MsIr 4930 Specdb::CMs 14054 Specdb::CMs 138059 Specdb::CMs 145793 Specdb::MsMs 50973 Specdb::MsMs 50974 Specdb::MsMs 50975 Specdb::MsMs 169131 Specdb::MsMs 169132 Specdb::MsMs 169133 Specdb::MsMs 2813489 Specdb::MsMs 2813490 Specdb::MsMs 2813491 Specdb::MsMs 2891544 Specdb::MsMs 2891545 Specdb::MsMs 2891546 Specdb::NmrOneD 165789 Specdb::NmrOneD 165790 Specdb::NmrOneD 165791 Specdb::NmrOneD 165792 Specdb::NmrOneD 165793 Specdb::NmrOneD 165794 Specdb::NmrOneD 165795 Specdb::NmrOneD 165796 Specdb::NmrOneD 165797 Specdb::NmrOneD 165798 Specdb::NmrOneD 165799 Specdb::NmrOneD 165800 Specdb::NmrOneD 165801 Specdb::NmrOneD 165802 Specdb::NmrOneD 165803 Specdb::NmrOneD 165804 Specdb::NmrOneD 165805 Specdb::NmrOneD 165806 Specdb::NmrOneD 165807 Specdb::NmrOneD 165808 HMDB31832 Z22 #<Reference:0x000055ce31bef118> #<Reference:0x000055ce31beef60> #<Reference:0x000055ce31beed80> Brassicas Unknown generic 3705 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 pungent roasted sulfurous