Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2020-02-24 19:10:17 UTC
Primary IDFDB000929
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-5-methylthiophene
Description2-Ethyl-5-methylthiophene, also known as cefadroxil or 4-hydroxycephalexin, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 2-Ethyl-5-methylthiophene.
CAS Number40323-88-4
Structure
Thumb
Synonyms
SynonymSource
4-HydroxycephalexinMeSH
BL S 578MeSH
DuricefMeSH
4 HydroxycephalexinMeSH
BL-S 578MeSH
BL-S578MeSH
BLS 578MeSH
CefadroxilMeSH
CephadroxylMeSH
UltracefMeSH
Cefadroxil anhydrousMeSH
Cefadroxil monohydrateMeSH
BL S578MeSH
BidocefMeSH
2-Ethyl-5-methyl-thiopheneHMDB
2-Methyl-5-ethyl-thiopheneHMDB
Thiophene, 2-ethyl-5-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.48ALOGPS
logP3.49ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.8 m³·mol⁻¹ChemAxon
Polarizability14.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10S
IUPAC name2-ethyl-5-methylthiophene
InChI IdentifierInChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChI KeyVOIVNYVBGCJFRW-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=C(C)S1
Average Molecular Weight126.219
Monoisotopic Molecular Weight126.05032101
Classification
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.61%; H 7.99%; S 25.40%DFC
Melting PointNot Available
Boiling PointBp22 153-155°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.97DFC
Refractive Indexn20D 1.5073DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-5900000000-7901b393cd77af5763d9Spectrum
Predicted GC-MS2-Ethyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-4a96c1063a09639de1f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-8fe0a105abe286691b22Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxs-9100000000-d25f7e781af3ce4bbf90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-03285e3f3b848d017aeeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-c07ac4be9e1174574f54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9000000000-65b0f9b80abea4bfd70bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-cde7b53923e9bb7428b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9600000000-d353a815e66498accd1dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lxt-9000000000-2b74667522cd3aba944cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-5e3c82f744a5c48a810cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-9500000000-8b4902279fee399c0ef9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-48d4be46ca6ab6bc7d01Spectrum
NMRNot Available
ChemSpider ID454439
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520990
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29733
CRC / DFC (Dictionary of Food Compounds) IDBMX66-X:BMX66-X
EAFUS IDNot Available
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