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Showing Compound 2,6-Dimethylbenzenethiol (FDB008717)

Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2019-11-26 03:03:01 UTC
Primary IDFDB008717
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethylbenzenethiol
Description2,6-Dimethylbenzenethiol belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. 2,6-Dimethylbenzenethiol is a meaty, metallic, and phenolic tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethylbenzenethiol.
CAS Number118-72-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
26-Dimethyl-benzenethiolChEMBL, HMDB
2,6-Dimethyl thiophenolHMDB
2,6-Dimethyl-benzenethiolHMDB
2,6-DimethylphenylthiolHMDB
2,6-DimethylthiophenolHMDB
2,6-ThioxylenolHMDB
2,6-XylenethiolHMDB
2,6-Xylenethiol, 8ciHMDB
2,6-Xylyl mercaptanHMDB
2-mercapto-m-XyleneHMDB
FEMA 3666HMDB
m-Xylene-2-thiolHMDB
2-Mercapto-m-xylenedb_source
2,6-dimethyl thiophenolbiospider
2,6-Xylenethiol, 8CIdb_source
Benzenethiol, 2,6-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.05ALOGPS
logP3.09ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability15.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10S
IUPAC name2,6-dimethylbenzene-1-thiol
InChI IdentifierInChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChI KeyQCLJODDRBGKIRW-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC(C)=C1S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
Classification
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • Thiophenol
  • Monocyclic benzene moiety
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.51%; H 7.29%; S 23.20%DFC
Melting PointNot Available
Boiling PointBp25 110°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.04DFC
Refractive Indexn20D 1.5753DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6-Dimethylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-6900000000-50987d418accfff29901Spectrum
Predicted GC-MS2,6-Dimethylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,6-Dimethylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e6f12618c23f1869f5bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-d2264a29d1a77a3d7d862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9100000000-c7a1820b799b64d425b12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d6f0fcf20e1c7ea97f802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-01423387d70e6e2549812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-33a0efd6d62e309fda242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-78974e8a02fe8112dd0d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-7913aae41f9c0b40e9e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9300000000-85a4f1af00216724af892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b2ac18843ae69f673fdc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-a1cab1a3247d0f9c824f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ri-4900000000-61ca6983b8240bb2e9382021-09-23View Spectrum
NMRNot Available
ChemSpider ID55004
ChEMBL IDCHEMBL321211
KEGG Compound IDNot Available
Pubchem Compound ID61045
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32019
CRC / DFC (Dictionary of Food Compounds) IDDSX42-Z:DSX42-Z
EAFUS ID1040
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037331
SuperScent ID61045
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference