Back to Compounds

Showing Compound 2-Thiophenemethanol (FDB010982)

Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2019-11-26 03:04:25 UTC
Primary IDFDB010982
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Thiophenemethanol
Description2-Thiophenemethanol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Thiophenemethanol has been detected, but not quantified in, asparagus (Asparagus officinalis) and corns (Zea mays). This could make 2-thiophenemethanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Thiophenemethanol.
CAS Number636-72-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(Hydroxymethyl)-thiopheneHMDB
2-(Hydroxymethyl)thiopheneHMDB
2-HydroxymethylthiopheneHMDB
2-Thenyl alcoholHMDB
2-Thienyl carbinolHMDB
2-ThienylmethanolHMDB
2-ThiophenecarbinolHMDB
Thenyl alcoholHMDB
Thiophene-2-methanolHMDB
Thiophene, 2-(hydroxymethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.12 g/LALOGPS
logP0.96ALOGPS
logP1.12ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.76 m³·mol⁻¹ChemAxon
Polarizability11.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H6OS
IUPAC name(thiophen-2-yl)methanol
InChI IdentifierInChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyZPHGMBGIFODUMF-UHFFFAOYSA-N
Isomeric SMILESOCC1=CC=CS1
Average Molecular Weight114.166
Monoisotopic Molecular Weight114.013935504
Classification
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.60%; H 5.30%; O 14.01%; S 28.09%DFC
Melting PointNot Available
Boiling PointBp12 94.5-96°DFC
Experimental Water SolubilityNot Available
Experimental logP0.87HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd14.54 1.22DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Thiophenemethanol, non-derivatized, GC-MS Spectrumsplash10-01p2-9200000000-47c937806f652ce016bbSpectrum
GC-MS2-Thiophenemethanol, non-derivatized, GC-MS Spectrumsplash10-01p2-9200000000-47c937806f652ce016bbSpectrum
Predicted GC-MS2-Thiophenemethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03ej-9200000000-30c55df5a45b25fd721bSpectrum
Predicted GC-MS2-Thiophenemethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9300000000-82fcda87de1eb9090bd3Spectrum
Predicted GC-MS2-Thiophenemethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Thiophenemethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-45ae3dfb163ca6b4a3fb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-ca758e19bb02b4499b752016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-9000000000-cb1993e6df60547dd10b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-6900000000-3118be7acb34bda8aaa12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9200000000-c288b8149b6c2c4574ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-d3d8609c4b85c3b594872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-9600000000-0cd3d42211d88317eb972021-09-22View 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-9000000000-48958326fc65c92da3672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9100000000-dfc52436dcbf3cdcf6032021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-167ccc56d8088db4ba452021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9000000000-908be216500660ef5d902021-09-23View Spectrum
NMRNot Available
ChemSpider ID62674
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID69467
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32993
CRC / DFC (Dictionary of Food Compounds) IDFXM81-M:FXM81-M
EAFUS ID3659
Dr. Duke IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference