1.0 2010-04-08 22:10:17 UTC 2019-11-26 03:07:17 UTC FDB012643 5-Isothiocyanato-1-pentene Mustard oil from rape (Brassica napus), brown mustard (Brassica juncea) and other crucifers. Formed from 4-Pentenyl glucosinolate <ht>LBB30-J</ht>. 5-Isothiocyanato-1-pentene is found in many foods, some of which are brassicas, rocket salad (sspecies), cabbage, and wasabi. 1-Pentene, 5-isothiocyanato- 4-Pentenyl isothiocyanate 5-isothiocyano-1-pentene C6H9NS 127.207 127.045569983 5-isothiocyanatopent-1-ene 1-pentene, 5-isothiocyanato- 18060-79-2 C=CCCCN=C=S InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 DBISBKDNOKIADM-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. Isothiocyanates Organic compounds Organosulfur compounds Isothiocyanates Aliphatic acyclic compounds 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 logp 2.98 ALOGPS logs -3.22 ALOGPS solubility 7.70e-02 g/l ALOGPS logp 2.53 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 5-isothiocyanatopent-1-ene ChemAxon average_mass 127.207 ChemAxon mono_mass 127.045569983 ChemAxon smiles C=CCCCN=C=S ChemAxon formula C6H9NS ChemAxon inchi InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 ChemAxon inchikey DBISBKDNOKIADM-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 39.85 ChemAxon polarizability 14.53 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 292924 Specdb::MsMs 292925 Specdb::MsMs 292926 Specdb::MsMs 333256 Specdb::MsMs 333257 Specdb::MsMs 333258 Specdb::MsMs 2444575 Specdb::MsMs 2444576 Specdb::MsMs 2444577 Specdb::MsMs 2520989 Specdb::MsMs 2520990 Specdb::MsMs 2520991 Specdb::MsIr 6548 Specdb::MsIr 6549 Specdb::CMs 12221 Specdb::CMs 26903 Specdb::CMs 101607 Specdb::CMs 150937 HMDB34300 #<Reference:0x000055ce31bc3ae0> Brassicas Unknown generic 3705 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Horseradish Type 1 specific Armoracia rusticana 3704 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Wasabi Type 1 specific Wasabia japonica 75806 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. horseradish mustard Anti-mutagenic 451