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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:04 UTC
Update Date2021-10-13 06:02:18 UTC
HMDB IDHMDB0029689
Secondary Accession Numbers
  • HMDB29689
Metabolite Identification
Common Name2-Naphthalenethiol
Description2-Naphthalenethiol belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Naphthalenethiol is an artichoke, creamy, and meaty tasting compound. Based on a literature review a significant number of articles have been published on 2-Naphthalenethiol.
Structure
Data?1582753451
Synonyms
ValueSource
2-MercaptonaphthaleneHMDB
2-MERCAPTONAPHTHALENE, pureHMDB
2-NaphthalenthiolHMDB
2-Naphthyl hydrosulfideHMDB
2-Naphthyl mercaptanHMDB
2-Naphthyl thiolHMDB
2-ThionaphtholHMDB
b-ThionaphtholHMDB
beta -MercaptonaphthaleneHMDB
beta -NaphthalenethiolHMDB
beta -Naphthyl mercaptanHMDB
beta -ThionaphtholHMDB
beta-MercaptonaphthaleneHMDB
beta-NaphthalenethiolHMDB
beta-Naphthyl mercaptanHMDB
FEMA 3314HMDB
Renacit 1HMDB
RPA 2HMDB
Rpa no. 2HMDB
thio-2-Naphthol (beta )HMDB
thio-2-Naphthol (beta)HMDB
thio-beta -NaphtholHMDB
ThionaphtholHMDB
Vulcamel TBNHMDB
2-NaphthalenethiolMeSH
Chemical FormulaC10H8S
Average Molecular Weight160.236
Monoisotopic Molecular Weight160.034670946
IUPAC Namenaphthalene-2-thiol
Traditional Name2-naphthalenethiol
CAS Registry Number91-60-1
SMILES
SC1=CC2=C(C=CC=C2)C=C1
InChI Identifier
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
InChI KeyRFCQDOVPMUSZMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Thiophenol
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point81 °CNot Available
Boiling Point286.00 to 288.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.511 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP10(3.54) g/LALOGPS
logP10(3.06) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Acidic)6.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.52 m³·mol⁻¹ChemAxon
Polarizability17.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.23431661259
DarkChem[M-H]-130.6131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthalenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1900000000-a7def3f0094800df66c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Naphthalenethiol 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-Naphthalenethiol 10V, Positive-QTOFsplash10-03di-0900000000-8868fccc8b74f153ae1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Positive-QTOFsplash10-03di-0900000000-e0cb738f5ad76b5d45db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Positive-QTOFsplash10-014i-2900000000-b5d0072316c026ed6f412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-bad33a131e4aa141357c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-96afb7f3df0b14beb73c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Negative-QTOFsplash10-0a4i-0900000000-633b3a875efed2bba1c82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-451861baca39304bf9ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-451861baca39304bf9ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Negative-QTOFsplash10-0a4i-0900000000-360bad8def2896edbed32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 10V, Positive-QTOFsplash10-03di-0900000000-9a8f24b5e7475646d26f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 20V, Positive-QTOFsplash10-03di-0900000000-9a8f24b5e7475646d26f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Naphthalenethiol 40V, Positive-QTOFsplash10-014i-2900000000-ad8244ab2f644455a05f2021-09-25Wishart 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 IDFDB000875
KNApSAcK IDNot Available
Chemspider ID6791
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Naphthalenethiol
METLIN IDNot Available
PubChem Compound7058
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035811
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.. .