Showing Compound 2-Naphthalenethiol (FDB000875)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:45 UTC

Update date

2015-07-20 21:35:27 UTC

Primary ID

FDB000875

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Naphthalenethiol

Description

2-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.

CAS Number

91-60-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
2-Mercaptonaphthalene	HMDB
2-MERCAPTONAPHTHALENE, pure	HMDB
2-Naphthalenthiol	HMDB
2-Naphthyl hydrosulfide	HMDB
2-Naphthyl mercaptan	HMDB
2-Naphthyl thiol	HMDB
2-Thionaphthol	HMDB
b-Thionaphthol	HMDB
beta -Mercaptonaphthalene	HMDB
beta -Naphthalenethiol	HMDB
beta -Naphthyl mercaptan	HMDB
beta -Thionaphthol	HMDB
beta-Mercaptonaphthalene	HMDB
beta-Naphthalenethiol	HMDB
beta-Naphthyl mercaptan	HMDB
FEMA 3314	HMDB
Renacit 1	HMDB
RPA 2	HMDB
Rpa no. 2	HMDB
thio-2-Naphthol (beta )	HMDB
thio-2-Naphthol (beta)	HMDB
thio-beta -Naphthol	HMDB
Thionaphthol	HMDB
Vulcamel TBN	HMDB
2-Naphthalenethiol	MeSH
β-mercaptonaphthalene	biospider
β-naphthalenethiol	biospider
β-naphthyl mercaptan	biospider
β-thionaphthol	biospider
2-MERCAPTONAPHTHALENE, PURE	biospider
2-naphthalenthiol	biospider
2-naphthyl hydrosulfide	biospider
Beta-mercaptonaphthalene	biospider
Beta-naphthalenethiol	biospider
Beta-naphthyl mercaptan	biospider
Naphthalene-2-thiol	biospider
Thio-β-naphthol	biospider
Thio-2-naphthol (β)	biospider
Thio-2-naphthol (beta )	HMDB
Thio-2-naphthol (beta)	biospider
Thio-beta -naphthol	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.06	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.52 m³·mol⁻¹	ChemAxon
Polarizability	17.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H8S

IUPAC name

naphthalene-2-thiol

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

Isomeric SMILES

SC1=CC2=C(C=CC=C2)C=C1

Average Molecular Weight

160.236

Monoisotopic Molecular Weight

160.034670946

Classification

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Thiophenol
Arylthiol
Hydrocarbon derivative
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 74.96%; H 5.03%; S 20.01%	DFC
Melting Point	Mp 81°	DFC
Boiling Point	Bp10.3 146.3°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa 6.47 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Naphthalenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-1900000000-a7def3f0094800df66c2	Spectrum
Predicted GC-MS	2-Naphthalenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-8868fccc8b74f153ae1c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-e0cb738f5ad76b5d45db	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-b5d0072316c026ed6f41	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bad33a131e4aa141357c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-96afb7f3df0b14beb73c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-633b3a875efed2bba1c8	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-451861baca39304bf9ad	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-451861baca39304bf9ad	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-360bad8def2896edbed3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-9a8f24b5e7475646d26f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-9a8f24b5e7475646d26f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-ad8244ab2f644455a05f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6791

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7058

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29689

CRC / DFC (Dictionary of Food Compounds) ID

BLM60-H:BLM60-H

EAFUS ID

2636

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035811

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubbery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
artichoke	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.