5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene (CHEM031782)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:55:00 UTC
Update Date2016-11-09 01:19:20 UTC
Accession NumberCHEM031782
Identification
Common Name5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene
ClassSmall Molecule
Description5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene is isolated from Tagetes erecta (African marigold).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Ethenyl-5'-(1-propynyl)-2,2'-bithiopheneHMDB
Acti-dione benzoylacetateHMDB
Acti-dione, benzoylacetateHMDB
Actidione, benzoylacetateHMDB
Chemical FormulaC13H10S2
Average Molecular Mass230.348 g/mol
Monoisotopic Mass230.022 g/mol
CAS Registry Number17257-06-6
IUPAC Name2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
Traditional Name2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
SMILESCC#CC1=CC=C(S1)C1=CC=C(S1)C=C
InChI IdentifierInChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3
InChI KeyZSPDHCUUQXDMTH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0096 g/LALOGPS
logP5.4ALOGPS
logP5.16ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.9 m³·mol⁻¹ChemAxon
Polarizability26.29 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-3490000000-6b622f7b714d78b86c58Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-16a4574838ee27fdf77aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ai-2950000000-9274b1ae8a43d8120a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9820000000-b4e551b4973fd39ef371Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1490000000-def981e1360a0a3b51fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ir-1930000000-1dd9d846cb752acce4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-33f8d086ab77d3d0e6d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0390000000-05a6dc5be8bccb06d877Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0590000000-3218337eb2aef1be4a4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3910000000-d310f15bf38f5a84cd33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-69134dc4a938e335a16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-69134dc4a938e335a16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umj-5920000000-e4f4d3e74268e277d103Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038430
FooDB IDFDB017788
Phenol Explorer IDNot Available
KNApSAcK IDC00057141
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777250
ChEBI ID174177
PubChem Compound ID13939275
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.