ContaminantDB: 2-NAPHTHALENTHIOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:31 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006858

Identification

Common Name

2-NAPHTHALENTHIOL

Class

Small Molecule

Description

2-Naphthalenethiol is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	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

Chemical Formula

C₁₀H₈S

Average Molecular Mass

160.236 g/mol

Monoisotopic Mass

160.035 g/mol

CAS Registry Number

91-60-1

IUPAC Name

naphthalene-2-thiol

Traditional Name

2-naphthalenethiol

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1900000000-a7def3f0094800df66c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-8868fccc8b74f153ae1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-e0cb738f5ad76b5d45db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-b5d0072316c026ed6f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bad33a131e4aa141357c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-96afb7f3df0b14beb73c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-633b3a875efed2bba1c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-451861baca39304bf9ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-451861baca39304bf9ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-360bad8def2896edbed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-9a8f24b5e7475646d26f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-9a8f24b5e7475646d26f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-ad8244ab2f644455a05f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029689

FooDB ID

FDB000875

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

2-Naphthalenethiol

Chemspider ID

6791

ChEBI ID

Not Available

PubChem Compound ID

7058

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

2-NAPHTHALENTHIOL (CHEM006858)

Structure for CHEM006858: 2-NAPHTHALENTHIOL