1.0 2010-04-08 22:05:42 UTC 2015-07-20 21:51:56 UTC FDB003207 Thialdine Occurs in a variety of foods and flavours and in food pyrolysis products [DFC] 2,4,6-Trimethyl-[1,3,5]dithiazinane FEMA 4018 Thialdine C6H13NS2 163.304 163.048940801 2,4,6-trimethyl-1,3,5-dithiazinane 2,4,6-trimethyl-1,3,5-dithiazinane 86241-90-9 CC1NC(C)SC(C)S1 InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3 FBMVFHKKLDGLJA-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. 1,3,5-dithiazinanes Organic compounds Organoheterocyclic compounds Azacyclic compounds Dithiazinanes Aliphatic heteromonocyclic compounds Dialkylamines Dialkylthioethers Dithioacetals Hydrocarbon derivatives Organopnictogen compounds Thiohemiaminal derivatives 1,3,5-dithiazinane Aliphatic heteromonocyclic compound Amine Dialkylthioether Hemithioaminal Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Thioacetal Thioether logp 1.30 ALOGPS logs -1.72 ALOGPS solubility 3.12e+00 g/l ALOGPS logp 1.39 ChemAxon pka_strongest_basic 5.87 ChemAxon iupac 2,4,6-trimethyl-1,3,5-dithiazinane ChemAxon average_mass 163.304 ChemAxon mono_mass 163.048940801 ChemAxon smiles CC1NC(C)SC(C)S1 ChemAxon formula C6H13NS2 ChemAxon inchi InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3 ChemAxon inchikey FBMVFHKKLDGLJA-UHFFFAOYSA-N ChemAxon polar_surface_area 12.03 ChemAxon refractivity 46.35 ChemAxon polarizability 18.22 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 162749 Specdb::NmrOneD 162750 Specdb::NmrOneD 162751 Specdb::NmrOneD 162752 Specdb::NmrOneD 162753 Specdb::NmrOneD 162754 Specdb::NmrOneD 162755 Specdb::NmrOneD 162756 Specdb::NmrOneD 162757 Specdb::NmrOneD 162758 Specdb::NmrOneD 162759 Specdb::NmrOneD 162760 Specdb::NmrOneD 162761 Specdb::NmrOneD 162762 Specdb::NmrOneD 162763 Specdb::NmrOneD 162764 Specdb::NmrOneD 162765 Specdb::NmrOneD 162766 Specdb::NmrOneD 162767 Specdb::NmrOneD 162768 Specdb::CMs 22511 Specdb::CMs 150559 Specdb::MsMs 74145 Specdb::MsMs 74146 Specdb::MsMs 74147 Specdb::MsMs 133449 Specdb::MsMs 133450 Specdb::MsMs 133451 Specdb::MsMs 2721945 Specdb::MsMs 2721946 Specdb::MsMs 2721947 Specdb::MsMs 2959521 Specdb::MsMs 2959522 Specdb::MsMs 2959523