1.0 2016-09-30 23:20:08 UTC 2020-04-22 15:16:50 UTC BMDB0006095 BMDB06095 3-Methylsulfinylpropyl isothiocyanate 3-Isothiocyanatopropyl methyl sulfoxide IMSP Methylsulfinylpropylisothiocyanate 3-Isothiocyanatopropyl methyl sulphoxide Methylsulfinylpropylisothiocyanic acid Methylsulphinylpropylisothiocyanate Methylsulphinylpropylisothiocyanic acid 3-Methylsulfinylpropyl isothiocyanic acid 3-Methylsulphinylpropyl isothiocyanate 3-Methylsulphinylpropyl isothiocyanic acid 1-Isothiocyanato-3-(methylsulphinyl)propane 1-Isothiocyanato-3-(methylsulfinyl)propane (R)-1-Isothiocyanato-3-(methylsulphinyl)propane 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). 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 Solid logp 0.69 ALOGPS logs -1.75 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 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::MsIr 2365 Specdb::MsIr 2366 Specdb::CMs 19691 Specdb::CMs 158227 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 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 10023 FDB008196 10455 89494 C00047246