ContaminantDB: 2-Thiophenecarboxaldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:01:04 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023379

Identification

Common Name

2-Thiophenecarboxaldehyde

Class

Small Molecule

Description

An aldehyde that is thiphene substituted by a formyl group at position 2.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Thienylaldehyde	ChEBI
alpha-Formylthiophene	ChEBI
a-Formylthiophene	Generator
Α-formylthiophene	Generator
2-Thiophene carboxaldehyde	MeSH
2-Carboxaldehyde-thiophene	HMDB
2-Formylthiophene	HMDB
2-Thienal	HMDB
2-Thienaldehyde	HMDB
2-Thienylcarboxaldehyde	HMDB
2-Thiophenaldehyde	HMDB
2-Thiophencarboxaldehyde	HMDB
2-Thiophene carboxyaldehyde	HMDB
2-Thiophenealdehyde	HMDB
2-Thiophenecarbaldehyde	HMDB
2-Thiophenic aldehyde	HMDB
a-Thenaldehyde	HMDB
alpha -Formylthiophene	HMDB
alpha -Thiophenecarboxaldehyde	HMDB
alpha-Thiophenecarboxaldehyde	HMDB
Thenaldehyde	HMDB
Thiophen-2-carboxaldehyde	HMDB
Thiophene-2-aldehyde	HMDB
Thiophene-2-carbaldehyde	HMDB
Thiophene-2-carboxaldehyde	HMDB
Thiophenecarboxaldehyde	HMDB
2-Thiophenecarboxaldehyde	MeSH

Chemical Formula

C₅H₄OS

Average Molecular Mass

112.150 g/mol

Monoisotopic Mass

111.998 g/mol

CAS Registry Number

98-03-3

IUPAC Name

thiophene-2-carbaldehyde

Traditional Name

thiophene-2-carboxaldehyde

SMILES

O=CC1=CC=CS1

InChI Identifier

InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

InChI Key

CNUDBTRUORMMPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiophenes (CHEBI:87301 )
aldehyde (CHEBI:87301 )

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	1.31 g/L	ALOGPS
logP	1	ALOGPS
logP	1.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.53 m³·mol⁻¹	ChemAxon
Polarizability	10.67 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-7900000000-d6371ed8fe6f2eccb3cc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-7900000000-d6371ed8fe6f2eccb3cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9500000000-93e6893bbe030bf1e330	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-0900000000-1f60969e296f3b0cba41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-4dd8fbbe8bbb195dd6de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-9300000000-907e39afe536b0219362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-a72fed5f995d0bbaa8e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-62c0ff82f0c2e417c6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f11e25c50e939d7018cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-261d8f0336e5a80435f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-7d99ce9954aa98dbedf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-7d99ce9954aa98dbedf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-dbf11d54f4c86853a52c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p6-9300000000-8151151ad5fd7bb23950	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-365c4640a0ff0b9aabc4	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0029717

FooDB ID

FDB000911

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

Not Available

Chemspider ID

7086

ChEBI ID

87301

PubChem Compound ID

7364

Kegg Compound ID

Not Available

YMDB ID

YMDB16097

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22396902

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-Thiophenecarboxaldehyde (CHEM023379)

Structure for CHEM023379: 2-Thiophenecarboxaldehyde