1.0 2016-09-30 23:18:34 UTC 2020-04-22 15:16:20 UTC BMDB0005792 BMDB05792 Sulforaphane Sulforafan Sulphorafan Sulphoraphane (R)-Sulphoraphane 1-Isothiocyanato-4-methylsulphinylbutane Methylsulfoxybutylisothiocyanate 4-Methylsulphinylbutyl glucosinolate C6H11NOS2 177.288 177.028205359 1-isothiocyanato-4-methanesulfinylbutane sulforaphane 4478-93-7 CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 SUVMJBTUFCVSAD-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). Organic compounds Organosulfur compounds Sulfoxides Sulfoxides Hydrocarbon derivatives Isothiocyanates Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfinyl compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Sulfinyl compound Sulfoxide Aliphatic acyclic compounds isothiocyanate sulfoxide Solid logp 1.24 ALOGPS logs -1.84 ALOGPS logp 0.22 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 1-isothiocyanato-4-methanesulfinylbutane ChemAxon average_mass 177.288 ChemAxon mono_mass 177.028205359 ChemAxon smiles CS(=O)CCCCN=C=S ChemAxon formula C6H11NOS2 ChemAxon inchi InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 ChemAxon inchikey SUVMJBTUFCVSAD-UHFFFAOYSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 49.57 ChemAxon polarizability 19.11 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1960 Specdb::MsIr 2294 Specdb::MsIr 2295 Specdb::CMs 5886 Specdb::CMs 147734 Specdb::MsMs 6433 Specdb::MsMs 240997 Specdb::MsMs 240998 Specdb::MsMs 240999 Specdb::MsMs 243052 Specdb::MsMs 243053 Specdb::MsMs 243054 Specdb::MsMs 448206 Specdb::MsMs 2235949 Specdb::MsMs 2237453 Specdb::MsMs 2238021 Specdb::MsMs 2239537 Specdb::MsMs 2239546 Specdb::MsMs 2240185 Specdb::MsMs 2241543 Specdb::MsMs 2242266 Specdb::MsMs 2243581 Specdb::MsMs 2244325 Specdb::MsMs 2244333 Specdb::MsMs 2245756 Specdb::MsMs 2245763 Specdb::MsMs 2246493 Specdb::MsMs 2247799 Specdb::MsMs 2248451 Specdb::MsMs 2248531 Specdb::NmrOneD 2025 Specdb::NmrOneD 61072 Specdb::NmrOneD 61073 Specdb::NmrOneD 61074 Specdb::NmrOneD 61075 Specdb::NmrOneD 61076 Specdb::NmrOneD 61077 Specdb::NmrOneD 61078 Specdb::NmrOneD 61079 Specdb::NmrOneD 61080 Specdb::NmrOneD 61081 Specdb::NmrOneD 61082 Specdb::NmrOneD 61083 Specdb::NmrOneD 61084 Specdb::NmrOneD 61085 Specdb::NmrOneD 61086 Specdb::NmrOneD 61087 Specdb::NmrOneD 61088 Specdb::NmrOneD 61089 Specdb::NmrOneD 61090 Specdb::NmrOneD 61091 Specdb::NmrOneD 166355 Specdb::NmrOneD 166555 FDB012609 5157 5350 47807 C00050239 Sulforaphane Iori R; Bernardi R; Gueyrard D; Rollin P; Palmieri S Formation of glucoraphanin by chemoselective oxidation of natural glucoerucin: a chemoenzymatic route to sulforaphane. Bioorganic & medicinal chemistry letters (1999), 9(7), 1047-8.