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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:15 UTC
Update Date2023-02-21 17:21:28 UTC
HMDB IDHMDB0032019
Secondary Accession Numbers
  • HMDB32019
Metabolite Identification
Common 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.
Structure
Data?1677000088
Synonyms
ValueSource
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
Chemical FormulaC8H10S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
IUPAC Name2,6-dimethylbenzene-1-thiol
Traditional Name2,6-dimethylbenzenethiol
CAS Registry Number118-72-9
SMILES
CC1=CC=CC(C)=C1S
InChI Identifier
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChI KeyQCLJODDRBGKIRW-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point122.00 °C. @ 50.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.150The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.72631661259
DarkChem[M-H]-125.04631661259
DeepCCS[M+H]+127.92130932474
DeepCCS[M-H]-124.91430932474
DeepCCS[M-2H]-161.64330932474
DeepCCS[M+Na]+136.67830932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DimethylbenzenethiolCC1=CC=CC(C)=C1S1666.7Standard polar33892256
2,6-DimethylbenzenethiolCC1=CC=CC(C)=C1S1145.3Standard non polar33892256
2,6-DimethylbenzenethiolCC1=CC=CC(C)=C1S1206.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethylbenzenethiol,1TMS,isomer #1CC1=CC=CC(C)=C1S[Si](C)(C)C1385.2Semi standard non polar33892256
2,6-Dimethylbenzenethiol,1TMS,isomer #1CC1=CC=CC(C)=C1S[Si](C)(C)C1296.1Standard non polar33892256
2,6-Dimethylbenzenethiol,1TBDMS,isomer #1CC1=CC=CC(C)=C1S[Si](C)(C)C(C)(C)C1646.0Semi standard non polar33892256
2,6-Dimethylbenzenethiol,1TBDMS,isomer #1CC1=CC=CC(C)=C1S[Si](C)(C)C(C)(C)C1532.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethylbenzenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-6900000000-50987d418accfff299012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethylbenzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethylbenzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 10V, Positive-QTOFsplash10-000i-0900000000-e6f12618c23f1869f5bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 20V, Positive-QTOFsplash10-000i-1900000000-d2264a29d1a77a3d7d862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 40V, Positive-QTOFsplash10-0uxu-9100000000-c7a1820b799b64d425b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 10V, Negative-QTOFsplash10-000i-0900000000-d6f0fcf20e1c7ea97f802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 20V, Negative-QTOFsplash10-000i-0900000000-01423387d70e6e2549812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 40V, Negative-QTOFsplash10-000i-4900000000-33a0efd6d62e309fda242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 10V, Positive-QTOFsplash10-052r-0900000000-78974e8a02fe8112dd0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 20V, Positive-QTOFsplash10-0a4i-5900000000-7913aae41f9c0b40e9e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 40V, Positive-QTOFsplash10-00or-9300000000-85a4f1af00216724af892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 10V, Negative-QTOFsplash10-000i-0900000000-b2ac18843ae69f673fdc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 20V, Negative-QTOFsplash10-000i-1900000000-a1cab1a3247d0f9c824f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethylbenzenethiol 40V, Negative-QTOFsplash10-00ri-4900000000-61ca6983b8240bb2e9382021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008717
KNApSAcK IDNot Available
Chemspider ID55004
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61045
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .