1.0 2010-04-08 22:13:27 UTC 2019-11-26 03:15:34 UTC FDB018018 Thiiraneacetonitrile Hydrolysis production from seeds of Brassica campestris. Thiiraneacetonitrile is found in brassicas. (+-)-thIIraneacetonitrile (Cyanomethyl)thiirane 1-Cyano-2,3-epithiopropane 3,4-Epithiobutanenitrile ThIIraneacetonitrile, (+-)- Thiiraneacetonitrile, 9CI C4H5NS 99.154 99.014269855 2-(thiiran-2-yl)acetonitrile 2-(thiiran-2-yl)acetonitrile 58130-93-1 N#CCC1CS1 InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 BKIZJNMVTRYGSW-UHFFFAOYSA-N belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group. Epithionitriles Organic compounds Organoheterocyclic compounds Thiiranes Epithionitriles Aliphatic heteromonocyclic compounds Dialkylthioethers Hydrocarbon derivatives Nitriles Organopnictogen compounds Aliphatic heteromonocyclic compound Carbonitrile Dialkylthioether Epithionitrile Hydrocarbon derivative Nitrile Organic nitrogen compound Organonitrogen compound Organopnictogen compound Thioether logp 0.70 ALOGPS logs -0.94 ALOGPS solubility 1.14e+01 g/l ALOGPS logp 0.34 ChemAxon iupac 2-(thiiran-2-yl)acetonitrile ChemAxon average_mass 99.154 ChemAxon mono_mass 99.014269855 ChemAxon smiles N#CCC1CS1 ChemAxon formula C4H5NS ChemAxon inchi InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 ChemAxon inchikey BKIZJNMVTRYGSW-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 26.73 ChemAxon polarizability 10.06 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23392 Specdb::CMs 145890 Specdb::MsIr 7985 Specdb::MsIr 7986 Specdb::NmrOneD 27662 Specdb::NmrOneD 27663 Specdb::NmrOneD 27664 Specdb::NmrOneD 27665 Specdb::NmrOneD 27666 Specdb::NmrOneD 27667 Specdb::NmrOneD 27668 Specdb::NmrOneD 27669 Specdb::NmrOneD 27670 Specdb::NmrOneD 27671 Specdb::NmrOneD 27672 Specdb::NmrOneD 27673 Specdb::NmrOneD 27674 Specdb::NmrOneD 27675 Specdb::NmrOneD 27676 Specdb::NmrOneD 27677 Specdb::NmrOneD 27678 Specdb::NmrOneD 27679 Specdb::NmrOneD 27680 Specdb::NmrOneD 27681 Specdb::MsMs 103950 Specdb::MsMs 103951 Specdb::MsMs 103952 Specdb::MsMs 170118 Specdb::MsMs 170119 Specdb::MsMs 170120 Specdb::MsMs 2398257 Specdb::MsMs 2398258 Specdb::MsMs 2398259 Specdb::MsMs 2537084 Specdb::MsMs 2537085 Specdb::MsMs 2537086 HMDB38624 #<Reference:0x000055ce33561e98> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715