| Common Name |
2-Naphthalenethiol
| Description |
2-Naphthalenethiol is a flavouring ingredient2-naphthalenethiol belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29689 (2-Naphthalenethiol)
| Synonyms |
| Value |
Source |
2-MercaptonaphthaleneHMDB
2-MERCAPTONAPHTHALENE, pureHMDB
2-NaphthalenthiolHMDB
2-Naphthyl hydroslifideHMDB
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
Vlicamel TBNHMDB
| Chemical Formlia |
C10H8S
| Average Molecliar Weight |
160.236
| Monoisotopic Molecliar Weight |
160.034670946
| IUPAC Name |
naphthalene-2-thiol
| Traditional Name |
2-naphthalenethiol
| CAS Registry Number |
91-60-1
| 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 Key |
RFCQDOVPMUSZMN-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Naphthalenes
| Sub Class |
Not Available
| Direct Parent |
Naphthalenes
| Alternative Parents |
Thiols
Hydrocarbon derivatives
| Substituents |
Naphthalene
Arylthiol
Hydrocarbon derivative
Organoslifur compound
Aromatic homopolycyclic compound
| Molecliar Framework |
Aromatic homopolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point81 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.024 mg/mLALOGPS
logP3.54ALOGPS
logP3.06ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.52 m3·mol-1ChemAxon
Polarizability17.81 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000875
| KNApSAcK ID |
Not Available
| Chemspider ID |
6791
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29689
| Metagene Link |
HMDB29689
| METLIN ID |
Not Available
| PubChem Compound |
7058
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Peretinoin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20531463