5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene (CHEM027503)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:46:57 UTC
Update Date2016-11-09 01:18:28 UTC
Accession NumberCHEM027503
Identification
Common Name5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene
ClassSmall Molecule
Description5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene is found in herbs and spices. 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene is isolated from Tagetes minuta (Mexican marigold).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-chloro-4-[5-(3-Thienyl)-2-thienyl]-3-butyn-2-ol, 8ciHMDB
Chemical FormulaC12H9ClOS2
Average Molecular Mass268.782 g/mol
Monoisotopic Mass267.978 g/mol
CAS Registry Number1020-03-7
IUPAC Name1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol
Traditional Name1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol
SMILESOC(CCl)C#CC1=CC=C(S1)C1=CC=CS1
InChI IdentifierInChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2
InChI KeyGFYWABYZRGXGNU-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
  • Secondary alcohol
  • Halohydrin
  • Chlorohydrin
  • Alcohol
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl chloride
  • 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 Solubility0.022 g/LALOGPS
logP3.82ALOGPS
logP3.74ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability27.95 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, Positivesplash10-00kr-5950000000-2d0a278dae28cdbdbd08Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9431000000-a63761a5ce473bb6fc62Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0090000000-e74c103a9c33263835a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsi-1980000000-6f7b23bbe7a9a6deeb38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0mi5-6950000000-7839016e67fd378f0fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0290000000-943a5b6233a50119524cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2390000000-bf777eef218cc05a9a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9510000000-5bc6fe3e68b20bb5d1c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-98bc4540e042afc47bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-1290000000-38842e90e17be37dd6b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5910000000-734f02d61ee265935108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-ed0606ff80d68dc69058Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-aeafcb553e0eacb315e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-0920000000-3ff17f1d1ffb789a0310Spectrum
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 IDHMDB0033269
FooDB IDFDB011292
Phenol Explorer IDNot Available
KNApSAcK IDC00054206
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013572
ChEBI IDNot Available
PubChem Compound ID85528914
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.