1.0 2011-09-21 00:35:26 UTC 2015-07-21 06:57:53 UTC FDB023829 3-Methylsulfinylpropyl isothiocyanate Consumption of broccoli sprouts has shown to be effective at inhibiting Helicobacter pylori growth with sulforaphane being at least one of the active agents.; Sulforaphane is an anticancer and antimicrobial compound which can be obtained by eating cruciferous vegetables such as brussel sprouts, broccoli, cauliflower, bok choy, kale, collards, arugula, broccoli sprouts, chinese broccoli, broccoli raab, kohlrabi, mustard, turnip, radish, watercress and cabbage. The enzyme myrosinase transforms glucoraphanin (a glucosinolate) into sulforaphane upon damage to the plant (such as from chewing). The young sprouts of broccoli and cauliflower are particularly rich in glucoraphanin. [HMDB] 1-isothiocyanato-3-(methylsulfinyl)propane 3-isothiocyanatopropyl methyl sulfoxide Methylsulfinylpropylisothiocyanate C5H9NOS2 163.261 163.012555295 1-isothiocyanato-3-methanesulfinylpropane iberin 505-44-2 CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 LELAOEBVZLPXAZ-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 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 Solid logp 0.69 ALOGPS logs -1.75 ALOGPS solubility 2.87e+00 g/l ALOGPS logp -0.3 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 1-isothiocyanato-3-methanesulfinylpropane ChemAxon average_mass 163.261 ChemAxon mono_mass 163.012555295 ChemAxon smiles CS(=O)CCCN=C=S ChemAxon formula C5H9NOS2 ChemAxon inchi InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 ChemAxon inchikey LELAOEBVZLPXAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 29.43 ChemAxon refractivity 44.92 ChemAxon polarizability 17.16 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2365 Specdb::MsIr 2366 Specdb::CMs 19691 Specdb::CMs 158227 Specdb::NmrOneD 67692 Specdb::NmrOneD 67693 Specdb::NmrOneD 67694 Specdb::NmrOneD 67695 Specdb::NmrOneD 67696 Specdb::NmrOneD 67697 Specdb::NmrOneD 67698 Specdb::NmrOneD 67699 Specdb::NmrOneD 67700 Specdb::NmrOneD 67701 Specdb::NmrOneD 67702 Specdb::NmrOneD 67703 Specdb::NmrOneD 67704 Specdb::NmrOneD 67705 Specdb::NmrOneD 67706 Specdb::NmrOneD 67707 Specdb::NmrOneD 67708 Specdb::NmrOneD 67709 Specdb::NmrOneD 67710 Specdb::NmrOneD 67711 Specdb::MsMs 83781 Specdb::MsMs 83782 Specdb::MsMs 83783 Specdb::MsMs 145461 Specdb::MsMs 145462 Specdb::MsMs 145463 Specdb::MsMs 2443015 Specdb::MsMs 2443016 Specdb::MsMs 2443017 Specdb::MsMs 2519702 Specdb::MsMs 2519703 Specdb::MsMs 2519704 HMDB06095