4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol (CHEM028494)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:29:58 UTC
Update Date2016-11-09 01:18:42 UTC
Accession NumberCHEM028494
Identification
Common Name4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-olChEBI
5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiopheneChEBI
4-(2,2'-Bithien-5-yl)but-3-yn-1-olHMDB
4-[2,2'-Bithiophen]-5-yl-3-butyn-1-olHMDB
4-[5-(2-Thienyl)-2-thienyl]-3-butyn-1-ol, 8ciHMDB
5-(4-Hydroxy-1-butynyl)-2,2'-bithiopheneHMDB
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiopheneHMDB
5-4-HYDROXYBUT-1-ynyl-22-bithiopheneHMDB
Chemical FormulaC12H10OS2
Average Molecular Mass234.337 g/mol
Monoisotopic Mass234.017 g/mol
CAS Registry Number1137-87-7
IUPAC Name4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
Traditional Name4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
SMILESOCCC#CC1=CC=C(S1)C1=CC=CS1
InChI IdentifierInChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
InChI KeyASKPCVROMAYWEF-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.025 g/LALOGPS
logP3.72ALOGPS
logP3.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.58ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.96 m³·mol⁻¹ChemAxon
Polarizability25.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v0r-3590000000-3095b560e49ea743fb26Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9220000000-4ff420dc360b23dfbaf4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1090000000-4b3479ea3022d86f5947Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-6790000000-be34fff66941badea14eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fwa-9600000000-8e65624b7d25bde9cea5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-918c8b296fa8dcf216d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-3890000000-1a2b2517e47fb1a97741Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-b0de093abbdb33696440Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-063c2afe190fc1f40ba2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-032e243d0be5cb636476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-1950000000-194356ff2695b42e8cedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-35d0b460beb52734e95dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0390000000-6178ef07708305406ce1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rg-1910000000-9d780ec5c0141ea9492bSpectrum
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 IDHMDB0034453
FooDB IDFDB012862
Phenol Explorer IDNot Available
KNApSAcK IDC00054203
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID389320
ChEBI ID16887
PubChem Compound ID440357
Kegg Compound IDC04486
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.