1.0 2010-04-08 22:15:32 UTC 2019-11-26 03:20:02 UTC FDB021197 2-(Methylthio)phenol Present in coffee. Flavouring agent. 2-(Methylthio)phenol is found in coffee and coffee products. (methylthio)phenol, o- 1-Hydroxy-2-methylmercaptobenzene 2-(Methylmercapto)phenol 2-(Methylsulfanyl)phenol 2-(methylthio)-Phenol 2-(Methylthio)phenol, 9CI 2-Hydroxythioanisole 2-Methylmercaptophenol 2-methylsulfanyl-phenol FEMA 3210 Hydroxythioanisole, o- Methyl (2-hydroxyphenyl) sulfide O-(methylthio)-Phenol O-(methylthio)phenol O-hydroxythioanisole Phenol, 2-(methylthio)- Phenol, o-(methylthio)- Phenol, o-(methylthio)- (8CI) C7H8OS 140.203 140.029585568 2-(methylsulfanyl)phenol 2-(methylsulfanyl)phenol 1073-29-6 CSC1=CC=CC=C1O InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 SOOARYARZPXNAL-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Aryl thioethers Organic compounds Organosulfur compounds Thioethers Aryl thioethers Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkylarylthioethers Benzene and substituted derivatives Hydrocarbon derivatives Organooxygen compounds Sulfenyl compounds Thiophenol ethers 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkylarylthioether Aromatic homomonocyclic compound Aryl thioether Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Sulfenyl compound Thiophenol ether logp 1.76 ALOGPS logs -1.47 ALOGPS solubility 4.79e+00 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 9.22 ChemAxon pka_strongest_basic -5.8 ChemAxon iupac 2-(methylsulfanyl)phenol ChemAxon average_mass 140.203 ChemAxon mono_mass 140.029585568 ChemAxon smiles CSC1=CC=CC=C1O ChemAxon formula C7H8OS ChemAxon inchi InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 ChemAxon inchikey SOOARYARZPXNAL-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 40.8 ChemAxon polarizability 14.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9581 Specdb::CMs 47226 Specdb::CMs 132602 Specdb::CMs 140336 Specdb::MsIr 9177 Specdb::MsIr 9178 Specdb::MsIr 9179 Specdb::MsMs 97386 Specdb::MsMs 97387 Specdb::MsMs 97388 Specdb::MsMs 162099 Specdb::MsMs 162100 Specdb::MsMs 162101 Specdb::MsMs 2727218 Specdb::MsMs 2727219 Specdb::MsMs 2727220 Specdb::MsMs 2978237 Specdb::MsMs 2978238 Specdb::MsMs 2978239 Specdb::NmrOneD 45982 Specdb::NmrOneD 45983 Specdb::NmrOneD 45984 Specdb::NmrOneD 45985 Specdb::NmrOneD 45986 Specdb::NmrOneD 45987 Specdb::NmrOneD 45988 Specdb::NmrOneD 45989 Specdb::NmrOneD 45990 Specdb::NmrOneD 45991 Specdb::NmrOneD 45992 Specdb::NmrOneD 45993 Specdb::NmrOneD 45994 Specdb::NmrOneD 45995 Specdb::NmrOneD 45996 Specdb::NmrOneD 45997 Specdb::NmrOneD 45998 Specdb::NmrOneD 45999 Specdb::NmrOneD 46000 Specdb::NmrOneD 46001 HMDB41281 #<Reference:0x000055ce32d780d8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 egg garlic meaty onion sulfurous