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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:44:47 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038430
Secondary Accession Numbers
  • HMDB38430
Metabolite Identification
Common Name5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene
Description5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 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. Based on a literature review very few articles have been published on 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene.
Structure
Data?1563863196
Synonyms
ValueSource
5-Ethenyl-5'-(1-propynyl)-2,2'-bithiopheneHMDB
Acti-dione benzoylacetateHMDB
Acti-dione, benzoylacetateHMDB
Actidione, benzoylacetateHMDB
Chemical FormulaC13H10S2
Average Molecular Weight230.348
Monoisotopic Molecular Weight230.0223917
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
CAS Registry Number17257-06-6
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C=C
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.98131661259
DarkChem[M-H]-150.47131661259
DeepCCS[M+H]+144.32430932474
DeepCCS[M-H]-141.92830932474
DeepCCS[M-2H]-176.03130932474
DeepCCS[M+Na]+150.59230932474
AllCCS[M+H]+146.632859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+150.632859911
AllCCS[M+Na]+151.732859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-(1-Propynyl)-5'-vinyl-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C=C2748.5Standard polar33892256
5-(1-Propynyl)-5'-vinyl-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C=C2068.1Standard non polar33892256
5-(1-Propynyl)-5'-vinyl-2,2'-bithiopheneCC#CC1=CC=C(S1)C1=CC=C(S1)C=C2135.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-3490000000-6b622f7b714d78b86c582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Positive-QTOFsplash10-001i-0190000000-16a4574838ee27fdf77a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Positive-QTOFsplash10-05ai-2950000000-9274b1ae8a43d8120a022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Positive-QTOFsplash10-0udi-9820000000-b4e551b4973fd39ef3712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Negative-QTOFsplash10-004i-1490000000-def981e1360a0a3b51fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Negative-QTOFsplash10-05ir-1930000000-1dd9d846cb752acce4ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Negative-QTOFsplash10-001i-9300000000-33f8d086ab77d3d0e6d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Negative-QTOFsplash10-004i-0390000000-05a6dc5be8bccb06d8772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Negative-QTOFsplash10-004i-0590000000-3218337eb2aef1be4a4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Negative-QTOFsplash10-001i-3910000000-d310f15bf38f5a84cd332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Positive-QTOFsplash10-001i-0090000000-69134dc4a938e335a16e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Positive-QTOFsplash10-001i-0090000000-69134dc4a938e335a16e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Positive-QTOFsplash10-0umj-5920000000-e4f4d3e74268e277d1032021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017788
KNApSAcK IDC00057141
Chemspider ID30777250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13939275
PDB IDNot Available
ChEBI ID174177
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .