1.0 2010-04-08 22:14:23 UTC 2019-11-26 03:17:31 UTC FDB019479 xi-2-Methyl-1,3-oxathiane Constituent of the buds of Chinese chives (Allium tuberosum). xi-2-Methyl-1,3-oxathiane is found in onion-family vegetables. C5H10OS 118.197 118.045235632 2-methyl-1,3-oxathiane 2-methyl-1,3-oxathiane CC1OCCCS1 InChI=1S/C5H10OS/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 VKZBKCJAWXBYBF-UHFFFAOYSA-N belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. Oxathianes Organic compounds Organoheterocyclic compounds Oxathianes Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organooxygen compounds Oxacyclic compounds 1,3-oxathiane Aliphatic heteromonocyclic compound Hydrocarbon derivative Monothioacetal Organic oxygen compound Organooxygen compound Oxacycle logp 1.38 ALOGPS logs -1.11 ALOGPS solubility 9.11e+00 g/l ALOGPS logp 0.91 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2-methyl-1,3-oxathiane ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CC1OCCCS1 ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 ChemAxon inchikey VKZBKCJAWXBYBF-UHFFFAOYSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 32.77 ChemAxon polarizability 12.89 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25633 Specdb::CMs 137047 Specdb::CMs 144781 Specdb::NmrOneD 36262 Specdb::NmrOneD 36263 Specdb::NmrOneD 36264 Specdb::NmrOneD 36265 Specdb::NmrOneD 36266 Specdb::NmrOneD 36267 Specdb::NmrOneD 36268 Specdb::NmrOneD 36269 Specdb::NmrOneD 36270 Specdb::NmrOneD 36271 Specdb::NmrOneD 36272 Specdb::NmrOneD 36273 Specdb::NmrOneD 36274 Specdb::NmrOneD 36275 Specdb::NmrOneD 36276 Specdb::NmrOneD 36277 Specdb::NmrOneD 36278 Specdb::NmrOneD 36279 Specdb::NmrOneD 36280 Specdb::NmrOneD 36281 Specdb::MsMs 85842 Specdb::MsMs 85843 Specdb::MsMs 85844 Specdb::MsMs 148011 Specdb::MsMs 148012 Specdb::MsMs 148013 Specdb::MsMs 2458079 Specdb::MsMs 2458080 Specdb::MsMs 2458081 Specdb::MsMs 2481064 Specdb::MsMs 2481065 Specdb::MsMs 2481066 Specdb::MsIr 8361 Specdb::MsIr 8362 HMDB39826 #<Reference:0x000055ce302712e0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875