1.0 2019-10-15 22:58:28 UTC 2019-10-15 22:58:29 UTC FDB093669 Allyl methyl sulfoxide C4H8OS 104.17 104.029586052 3-methanesulfinylprop-1-ene 3-methanesulfinylprop-1-ene CS(=O)CC=C InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3 JWWFEYMQBBFIRT-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Sulfoxides Organic compounds Organosulfur compounds Sulfoxides Aliphatic acyclic compounds Allyl sulfur compounds Hydrocarbon derivatives Organic oxides Sulfinyl compounds Aliphatic acyclic compound Allyl sulfur compound Hydrocarbon derivative Organic oxide Organic oxygen compound Sulfinyl compound Sulfoxide logp -0.02 ALOGPS logs -0.54 ALOGPS solubility 3.01e+01 g/l ALOGPS logp -0.52 ChemAxon pka_strongest_acidic 18.49 ChemAxon pka_strongest_basic -8 ChemAxon iupac 3-methanesulfinylprop-1-ene ChemAxon average_mass 104.17 ChemAxon mono_mass 104.029586052 ChemAxon smiles CS(=O)CC=C ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3 ChemAxon inchikey JWWFEYMQBBFIRT-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 29.86 ChemAxon polarizability 10.91 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 71568 Specdb::CMs 156874 Specdb::MsIr 10670 Specdb::MsIr 10671 Specdb::MsMs 1266877 Specdb::MsMs 1266878 Specdb::MsMs 1266879 Specdb::MsMs 1381927 Specdb::MsMs 1381928 Specdb::MsMs 1381929 Specdb::MsMs 2277866 Specdb::MsMs 2277867 Specdb::MsMs 2277868 Specdb::MsMs 3086995 Specdb::MsMs 3086996 Specdb::MsMs 3086997 Specdb::NmrOneD 70792 Specdb::NmrOneD 70793 Specdb::NmrOneD 70794 Specdb::NmrOneD 70795 Specdb::NmrOneD 70796 Specdb::NmrOneD 70797 Specdb::NmrOneD 70798 Specdb::NmrOneD 70799 Specdb::NmrOneD 70800 Specdb::NmrOneD 70801 Specdb::NmrOneD 70802 Specdb::NmrOneD 70803 Specdb::NmrOneD 70804 Specdb::NmrOneD 70805 Specdb::NmrOneD 70806 Specdb::NmrOneD 70807 Specdb::NmrOneD 70808 Specdb::NmrOneD 70809 Specdb::NmrOneD 70810 Specdb::NmrOneD 70811 FOBI:030682