1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:17 UTC FDB017819 Thiiranepropanenitrile Hydrolysis production from seeds of Brassica campestris. Thiiranepropanenitrile is found in brassicas. (+-)-ThIIranepropanenitrile 1-Cyano-3,4-epithiobutane 4,5-Epithio-valeronitrile 4,5-Epithiovaleronitrile CYANO-3,4-EPITHIOBUTANE ThIIranepropanenitrile, (+-)- Thiiranepropanenitrile, 9CI Valeronitrile, 4,5-epithio- C5H7NS 113.181 113.029919919 3-(thiiran-2-yl)propanenitrile 3-(thiiran-2-yl)propanenitrile 54096-45-6 N#CCCC1CS1 InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 ZAGXORSINWAUSP-UHFFFAOYSA-N belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Thiiranes Organic compounds Organoheterocyclic compounds Thiiranes Aliphatic heteromonocyclic compounds Dialkylthioethers Hydrocarbon derivatives Nitriles Organopnictogen compounds Aliphatic heteromonocyclic compound Carbonitrile Dialkylthioether Hydrocarbon derivative Nitrile Organic nitrogen compound Organonitrogen compound Organopnictogen compound Thiirane Thioether logp 1.28 ALOGPS logs -1.27 ALOGPS solubility 6.11e+00 g/l ALOGPS logp 0.63 ChemAxon iupac 3-(thiiran-2-yl)propanenitrile ChemAxon average_mass 113.181 ChemAxon mono_mass 113.029919919 ChemAxon smiles N#CCCC1CS1 ChemAxon formula C5H7NS ChemAxon inchi InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 ChemAxon inchikey ZAGXORSINWAUSP-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 31.49 ChemAxon polarizability 12.09 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26351 Specdb::CMs 156901 Specdb::MsIr 7948 Specdb::MsIr 7949 Specdb::MsMs 10886 Specdb::MsMs 10887 Specdb::MsMs 10888 Specdb::MsMs 17558 Specdb::MsMs 17559 Specdb::MsMs 17560 Specdb::MsMs 2767172 Specdb::MsMs 2767173 Specdb::MsMs 2767174 Specdb::MsMs 2910851 Specdb::MsMs 2910852 Specdb::MsMs 2910853 Specdb::NmrOneD 26742 Specdb::NmrOneD 26743 Specdb::NmrOneD 26744 Specdb::NmrOneD 26745 Specdb::NmrOneD 26746 Specdb::NmrOneD 26747 Specdb::NmrOneD 26748 Specdb::NmrOneD 26749 Specdb::NmrOneD 26750 Specdb::NmrOneD 26751 Specdb::NmrOneD 26752 Specdb::NmrOneD 26753 Specdb::NmrOneD 26754 Specdb::NmrOneD 26755 Specdb::NmrOneD 26756 Specdb::NmrOneD 26757 Specdb::NmrOneD 26758 Specdb::NmrOneD 26759 Specdb::NmrOneD 26760 Specdb::NmrOneD 26761 HMDB38460 #<Reference:0x000055ce30d9b2b0> Brassicas Unknown generic 3705