1.0 2010-04-08 22:07:58 UTC 2025-11-18 23:07:41 UTC FDB008194 (R)-(E)-Sulforaphene Mustard oil from Glucoraphenin (see 4-(Methylthio)-3-butenyl glucosinolate <ht>KZZ70-M</ht>) in radish seeds (Raphanus sativus variety alba). (R)-(E)-Sulforaphene is found in root vegetables. C6H9NOS2 175.272 175.012555295 (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene raphanin 2404-46-8 CS(=O)\C=C\CCN=C=S InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ QKGJFQMGPDVOQE-HWKANZROSA-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 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 logp 1.62 ALOGPS logs -1.97 ALOGPS solubility 1.89e+00 g/l ALOGPS logp 0.31 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene ChemAxon average_mass 175.272 ChemAxon mono_mass 175.012555295 ChemAxon smiles CS(=O)\C=C\CCN=C=S ChemAxon formula C6H9NOS2 ChemAxon inchi InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ ChemAxon inchikey QKGJFQMGPDVOQE-HWKANZROSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 49.7 ChemAxon polarizability 18.13 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4659 Specdb::MsIr 4660 Specdb::CMs 17981 Specdb::CMs 134897 Specdb::CMs 142631 Specdb::NmrOneD 164689 Specdb::NmrOneD 164690 Specdb::NmrOneD 164691 Specdb::NmrOneD 164692 Specdb::NmrOneD 164693 Specdb::NmrOneD 164694 Specdb::NmrOneD 164695 Specdb::NmrOneD 164696 Specdb::NmrOneD 164697 Specdb::NmrOneD 164698 Specdb::NmrOneD 164699 Specdb::NmrOneD 164700 Specdb::NmrOneD 164701 Specdb::NmrOneD 164702 Specdb::NmrOneD 164703 Specdb::NmrOneD 164704 Specdb::NmrOneD 164705 Specdb::NmrOneD 164706 Specdb::NmrOneD 164707 Specdb::NmrOneD 164708 Specdb::MsMs 48465 Specdb::MsMs 48466 Specdb::MsMs 48467 Specdb::MsMs 137235 Specdb::MsMs 137236 Specdb::MsMs 137237 Specdb::MsMs 439289 Specdb::MsMs 448202 Specdb::MsMs 448226 Specdb::MsMs 2726294 Specdb::MsMs 2726295 Specdb::MsMs 2726296 Specdb::MsMs 2978738 Specdb::MsMs 2978739 Specdb::MsMs 2978740 HMDB31573 #<Reference:0x000055ce321099f0> Root vegetables Unknown generic