1.0 2010-04-08 22:14:59 UTC 2019-11-26 03:18:51 UTC FDB020373 Benzyl methyl disulfide Present in cocoa and roasted peanut. Flavouring ingredient. Benzyl methyl disulfide is found in cocoa and cocoa products and nuts. [(methyldisulfanyl)methyl]benzene Benzyl methyl disulphide Benzyldithiomethane Disulfide, benzyl methyl Disulfide, methyl phenylmethyl FEMA 3504 Methyl benzyl disulfide Methyl phenylmethyl disulfide Methyl phenylmethyl disulfide, 9CI Nonsymmetrical disulfide analog C8H10S2 170.295 170.0223917 [(methyldisulfanyl)methyl]benzene disulfide, methyl phenylmethyl 699-10-5 CSSCC1=CC=CC=C1 InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 NWYGPVZOBBHKLI-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Dialkyldisulfides Hydrocarbon derivatives Sulfenyl compounds Aromatic homomonocyclic compound Dialkyldisulfide Hydrocarbon derivative Monocyclic benzene moiety Organic disulfide Organosulfur compound Sulfenyl compound logp 2.83 ALOGPS logs -3.25 ALOGPS solubility 9.55e-02 g/l ALOGPS logp 3.05 ChemAxon iupac [(methyldisulfanyl)methyl]benzene ChemAxon average_mass 170.295 ChemAxon mono_mass 170.0223917 ChemAxon smiles CSSCC1=CC=CC=C1 ChemAxon formula C8H10S2 ChemAxon inchi InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 ChemAxon inchikey NWYGPVZOBBHKLI-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 51.73 ChemAxon polarizability 18.75 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17707 Specdb::CMs 175365 Specdb::MsIr 9034 Specdb::MsIr 9035 Specdb::MsMs 63672 Specdb::MsMs 63673 Specdb::MsMs 63674 Specdb::MsMs 120651 Specdb::MsMs 120652 Specdb::MsMs 120653 Specdb::MsMs 2327343 Specdb::MsMs 2327344 Specdb::MsMs 2327345 Specdb::MsMs 2634461 Specdb::MsMs 2634462 Specdb::MsMs 2634463 HMDB40590 #<Reference:0x000055ac3f467558> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Nuts Unknown generic cabbage green metallic sulfurous vegetable