1.0 2010-04-08 22:07:56 UTC 2019-11-26 03:02:11 UTC FDB008136 3-Methyl-2-butene-1-thiol Substance responsible for ``sun-struck'' flavour of beer. Found in coffee. It is used in food flavourings. 2-Butene-1-thiol, 3-methyl- 3-methyl-2-buten-1-thiol 3-methyl-2-butene-1-thiol (isopentenylmercaptan) 3-methyl-2-butenethiol 3-Methyl-but-2-ene-1-thiol 4-Mercapto-2-methyl-2-butene Dimethylallyl mercaptan FEMA 3896 Prenyl mercaptan Prenylthiol C5H10S 102.198 102.05032101 3-methylbut-2-ene-1-thiol 3-methylbut-2-ene-1-thiol 5287-45-6 CC(C)=CCS InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 GYDPOKGOQFTYGW-UHFFFAOYSA-N belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Alkylthiols Organic compounds Organosulfur compounds Thiols Alkylthiols Aliphatic acyclic compounds Hydrocarbon derivatives Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative logp 2.15 ALOGPS logs -1.51 ALOGPS solubility 3.17e+00 g/l ALOGPS logp 2.09 ChemAxon pka_strongest_acidic 10 ChemAxon pka_strongest_basic -9.7 ChemAxon iupac 3-methylbut-2-ene-1-thiol ChemAxon average_mass 102.198 ChemAxon mono_mass 102.05032101 ChemAxon smiles CC(C)=CCS ChemAxon formula C5H10S ChemAxon inchi InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 ChemAxon inchikey GYDPOKGOQFTYGW-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 33.41 ChemAxon polarizability 12.5 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 0 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4592 Specdb::MsIr 4593 Specdb::MsIr 4594 Specdb::CMs 2871 Specdb::CMs 163419 Specdb::MsMs 100479 Specdb::MsMs 100480 Specdb::MsMs 100481 Specdb::MsMs 165816 Specdb::MsMs 165817 Specdb::MsMs 165818 Specdb::MsMs 2830657 Specdb::MsMs 2830658 Specdb::MsMs 2830659 Specdb::MsMs 2848439 Specdb::MsMs 2848440 Specdb::MsMs 2848441 Specdb::NmrOneD 19122 Specdb::NmrOneD 19123 Specdb::NmrOneD 19124 Specdb::NmrOneD 19125 Specdb::NmrOneD 19126 Specdb::NmrOneD 19127 Specdb::NmrOneD 19128 Specdb::NmrOneD 19129 Specdb::NmrOneD 19130 Specdb::NmrOneD 19131 Specdb::NmrOneD 19132 Specdb::NmrOneD 19133 Specdb::NmrOneD 19134 Specdb::NmrOneD 19135 Specdb::NmrOneD 19136 Specdb::NmrOneD 19137 Specdb::NmrOneD 19138 Specdb::NmrOneD 19139 Specdb::NmrOneD 19140 Specdb::NmrOneD 19141 HMDB31529 #<Reference:0x000055ce33522c70> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 amine leek onion smoke sulfurous