1.0 2010-04-08 22:14:21 UTC 2018-05-29 01:41:58 UTC FDB019433 1-(Methylthio)-1-hexanethiol Component of an allium-like organoleptic mixture production from hexanal, H2S and MeSH C7H16S2 164.332 164.069341892 1-(methylsulfanyl)hexane-1-thiol 1-(methylsulfanyl)hexane-1-thiol 53897-65-7 CCCCCC(S)SC InChI=1S/C7H16S2/c1-3-4-5-6-7(8)9-2/h7-8H,3-6H2,1-2H3 RVLJKGCMYBJOLZ-UHFFFAOYSA-N belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). Hemiacetals Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Aliphatic acyclic compounds Alkylthiols Dialkylthioethers Dithiohemiacetals Hydrocarbon derivatives Sulfenyl compounds Aliphatic acyclic compound Alkylthiol Dialkylthioether Dithiohemiacetal Hemiacetal Hydrocarbon derivative Organosulfur compound Sulfenyl compound Thioether logp 3.74 ALOGPS logs -3.52 ALOGPS solubility 5.01e-02 g/l ALOGPS logp 3.6 ChemAxon pka_strongest_acidic 9.56 ChemAxon iupac 1-(methylsulfanyl)hexane-1-thiol ChemAxon average_mass 164.332 ChemAxon mono_mass 164.069341892 ChemAxon smiles CCCCCC(S)SC ChemAxon formula C7H16S2 ChemAxon inchi InChI=1S/C7H16S2/c1-3-4-5-6-7(8)9-2/h7-8H,3-6H2,1-2H3 ChemAxon inchikey RVLJKGCMYBJOLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 49.43 ChemAxon polarizability 20.13 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 0 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11902 Specdb::CMs 173858 Specdb::MsIr 8306 Specdb::MsIr 8307 Specdb::MsIr 8308 Specdb::MsMs 50166 Specdb::MsMs 50167 Specdb::MsMs 50168 Specdb::MsMs 146832 Specdb::MsMs 146833 Specdb::MsMs 146834 Specdb::MsMs 3061310 Specdb::MsMs 3061311 Specdb::MsMs 3061312 Specdb::MsMs 3109341 Specdb::MsMs 3109342 Specdb::MsMs 3109343 HMDB39783 #<Reference:0x000055ce304e7420>