1.0 2010-04-08 22:09:31 UTC 2019-11-26 03:04:39 UTC FDB011189 N-(4-hydroxyphenyl)ethoxycarbothioamide Constituent of Moringa oleifera (horseradish tree). N-(4-hydroxyphenyl)ethoxycarbothioamide is found in fats and oils, herbs and spices, and green vegetables. N-(4-hydroxyphenyl)ethoxycarbothioamide C9H11NO2S 197.254 197.051049291 N-(4-hydroxyphenyl)ethoxycarbothioamide N-(4-hydroxyphenyl)ethoxycarbothioamide 53409-36-2 CCOC(=S)NC1=CC=C(O)C=C1 InChI=1S/C9H11NO2S/c1-2-12-9(13)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,13) PUWHCBBKAJGINR-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1-hydroxy-2-unsubstituted benzenoids Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic homomonocyclic compounds Benzene and substituted derivatives Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Thiocarbamic acid esters 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Thiocarbamic acid derivative Thiocarbamic acid ester logp 1.71 ALOGPS logs -2.74 ALOGPS solubility 3.63e-01 g/l ALOGPS melting_point Mp 94° logp 2.77 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac N-(4-hydroxyphenyl)ethoxycarbothioamide ChemAxon average_mass 197.254 ChemAxon mono_mass 197.051049291 ChemAxon smiles CCOC(=S)NC1=CC=C(O)C=C1 ChemAxon formula C9H11NO2S ChemAxon inchi InChI=1S/C9H11NO2S/c1-2-12-9(13)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,13) ChemAxon inchikey PUWHCBBKAJGINR-UHFFFAOYSA-N ChemAxon polar_surface_area 41.49 ChemAxon refractivity 57.26 ChemAxon polarizability 20.46 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23248 Specdb::CMs 43127 Specdb::CMs 166178 Specdb::MsIr 6025 Specdb::MsIr 6026 Specdb::MsIr 6027 Specdb::MsMs 76521 Specdb::MsMs 76522 Specdb::MsMs 76523 Specdb::MsMs 136374 Specdb::MsMs 136375 Specdb::MsMs 136376 Specdb::MsMs 2736965 Specdb::MsMs 2736966 Specdb::MsMs 2736967 Specdb::MsMs 2968032 Specdb::MsMs 2968033 Specdb::MsMs 2968034 HMDB33179 #<Reference:0x000055ce329b1b48> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic