Record Information
Version1.0
Creation date2010-04-08 22:06:11 UTC
Update date2019-11-26 02:59:57 UTC
Primary IDFDB004320
Secondary Accession Numbers
  • FDB000911
Chemical Information
FooDB NameThiophen-2-carboxyaldehyde
Description2-thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, is a member of the class of compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-thiophenecarboxaldehyde is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-thiophenecarboxaldehyde has a sulfurous taste. 2-thiophenecarboxaldehyde exists in all eukaryotes, ranging from yeast to humans.
CAS Number98-03-3
Structure
Thumb
Synonyms
SynonymSource
2-ThienylaldehydeChEBI
alpha-FormylthiopheneChEBI
a-FormylthiopheneGenerator
Α-formylthiopheneGenerator
2-Thiophene carboxaldehydeMeSH
2-Carboxaldehyde-thiopheneHMDB
2-FormylthiopheneHMDB
2-ThienalHMDB
2-ThienaldehydeHMDB
2-ThienylcarboxaldehydeHMDB
2-ThiophenaldehydeHMDB
2-ThiophencarboxaldehydeHMDB
2-Thiophene carboxyaldehydeHMDB
2-ThiophenealdehydeHMDB
2-ThiophenecarbaldehydeHMDB
2-Thiophenic aldehydeHMDB
a-ThenaldehydeHMDB
alpha -FormylthiopheneHMDB
alpha -ThiophenecarboxaldehydeHMDB
alpha-ThiophenecarboxaldehydeHMDB
ThenaldehydeHMDB
Thiophen-2-carboxaldehydeHMDB
Thiophene-2-aldehydeHMDB
Thiophene-2-carbaldehydeHMDB
Thiophene-2-carboxaldehydeHMDB
ThiophenecarboxaldehydeHMDB
2-ThiophenecarboxaldehydeMeSH
Predicted Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP1ALOGPS
logP1.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.53 m³·mol⁻¹ChemAxon
Polarizability10.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H4OS
IUPAC namethiophene-2-carbaldehyde
InChI IdentifierInChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyCNUDBTRUORMMPA-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC=CS1
Average Molecular Weight112.15
Monoisotopic Molecular Weight111.99828544
Classification
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Thiophenecarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-7900000000-d6371ed8fe6f2eccb3ccSpectrum
GC-MS2-Thiophenecarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-7900000000-d6371ed8fe6f2eccb3ccSpectrum
Predicted GC-MS2-Thiophenecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9500000000-93e6893bbe030bf1e330Spectrum
Predicted GC-MS2-Thiophenecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1f60969e296f3b0cba412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-4dd8fbbe8bbb195dd6de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9300000000-907e39afe536b02193622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a72fed5f995d0bbaa8e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-62c0ff82f0c2e417c6df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f11e25c50e939d7018cf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-261d8f0336e5a80435f72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-dbf11d54f4c86853a52c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p6-9300000000-8151151ad5fd7bb239502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-365c4640a0ff0b9aabc42021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDTHIOPHEN-2-CARBOXYALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).