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COCONUT Compound

5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene

CNP0269277.0 · C12H10OS2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene
IUPAC Name4-[5-(2-thienyl)-2-thienyl]but-3-yn-1-ol
COCONUT IDCNP0269277.0
CAS1137-87-7
InChIKeyASKPCVROMAYWEF-UHFFFAOYSA-N
InChIInChI=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
SMILESOCCC#CC1=CC=C(C2=CC=CS2)S1

Properties

Molecular FormulaC12H10OS2
Molecular Weight234.34
Exact Mass234.01731
Log P (ALogP)3.21
TPSA20.23
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.79
NP-likeness-0.20

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBi- and oligothiophenes
Chemical SubclassBi- and oligothiophenes

Reported in GR-MAPs Plants

Tagetes erecta as “Tagetes erecta” in COCONUT

References (7)

  1. 10.1002/cber.19650980120
  2. 10.1016/S0031-9422(00)84883-9
  3. 10.1016/j.fitote.2017.12.024
  4. 10.1016/s0305-1978(01)00058-8
  5. 10.1021/JF052702J
  6. 10.1055/S-2007-981541
  7. 10.1080/14786419.2018.1488712

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.