1.0 2016-09-30 23:19:06 UTC 2020-04-22 15:16:30 UTC BMDB0005843 BMDB05843 Allyl isothiocyanate 2-Propenyl isothiocyanate 3-Isothiocyanato-1-propene AIT AITC Allyl isosulfocyanate Allyl mustard oil Allylsenfoel Isothiocyanate d'allyle Isothiocyanic acid allyl ester Mustard oil Oil OF mustard Oleum sinapis Senf oel Volatile mustard oil Volatile oil OF mustard 2-Propenyl isothiocyanic acid Allyl isosulfocyanic acid Allyl isosulphocyanate Allyl isosulphocyanic acid Isothiocyanic acid d'allyle Isothiocyanate allyl ester Allyl isothiocyanic acid 3-iso-Thiocyanatoprop-1-ene 3-Isothiocyanatoprop-1-ene Allyl isothiocyanate (natural) Allyl isothiocyanate non-perfume grade Allyl sevenolum Allylsenevol Allylsevenolum Allyspol Artificial mustard oil Carbospol Caswell no. 027 FEMA no. 2034 Isothiocyansaeureallylester Oleum sinapis volatile Redskin Senfoel Synthetic mustard oil C4H5NS 99.154 99.014269855 3-isothiocyanatoprop-1-ene allyl isothiocyanate 57-06-7 C=CCN=C=S InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ZOJBYZNEUISWFT-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Organic compounds Organosulfur compounds Isothiocyanates Isothiocyanates Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic acyclic compounds isothiocyanate Liquid melting_point -80 °C water_solubility 2 mg/mL at 20 °C logp 1.90 ALOGPS logs -2.49 ALOGPS logp 1.8 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-isothiocyanatoprop-1-ene ChemAxon average_mass 99.154 ChemAxon mono_mass 99.014269855 ChemAxon smiles C=CCN=C=S ChemAxon formula C4H5NS ChemAxon inchi InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ChemAxon inchikey ZOJBYZNEUISWFT-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 30.49 ChemAxon polarizability 10.51 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 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::EiMs 329 Specdb::CMs 5983 Specdb::CMs 29400 Specdb::CMs 99908 Specdb::CMs 150704 Specdb::NmrOneD 2482 Specdb::NmrOneD 3177 Specdb::MsIr 2312 Specdb::MsIr 2313 Specdb::MsMs 2460 Specdb::MsMs 2461 Specdb::MsMs 2462 Specdb::MsMs 6098 Specdb::MsMs 241420 Specdb::MsMs 241421 Specdb::MsMs 241422 Specdb::MsMs 243475 Specdb::MsMs 243476 Specdb::MsMs 243477 Specdb::MsMs 2754649 Specdb::MsMs 2754650 Specdb::MsMs 2754651 Specdb::MsMs 2951712 Specdb::MsMs 2951713 Specdb::MsMs 2951714 FDB012440 21105854 73224 5971 C19317 Allyl_isothiocyanate