3,4-dibutyl-2-ethynylthiophene

C14H20S — CID 11138657

IUPAC3,4-dibutyl-2-ethynylthiophene
SMILESC#Cc1scc(CCCC)c1CCCC
InChIInChI=1S/C14H20S/c1-4-7-9-12-11-15-14(6-3)13(12)10-8-5-2/h3,11H,4-5,7-10H2,1-2H3
InChIKeyUTGWFDLRIGOITG-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.41
Rot. Bonds6

About 3,4-dibutyl-2-ethynylthiophene

3,4-dibutyl-2-ethynylthiophene (PubChem CID 11138657) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 3,4-dibutyl-2-ethynylthiophene.

Molecular Properties

Compound Name3,4-dibutyl-2-ethynylthiophene
PubChem CID11138657
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name3,4-dibutyl-2-ethynylthiophene
SMILESC#Cc1scc(CCCC)c1CCCC
InChIInChI=1S/C14H20S/c1-4-7-9-12-11-15-14(6-3)13(12)10-8-5-2/h3,11H,4-5,7-10H2,1-2H3
InChIKeyUTGWFDLRIGOITG-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-ethynylthiophene?
The IUPAC name of 3,4-dibutyl-2-ethynylthiophene (CID 11138657) is 3,4-dibutyl-2-ethynylthiophene.
What is the SMILES notation for 3,4-dibutyl-2-ethynylthiophene?
The canonical SMILES for 3,4-dibutyl-2-ethynylthiophene is C#Cc1scc(CCCC)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2-ethynylthiophene?
The InChIKey is UTGWFDLRIGOITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-4-7-9-12-11-15-14(6-3)13(12)10-8-5-2/h3,11H,4-5,7-10H2,1-2H3.
What are the key properties of 3,4-dibutyl-2-ethynylthiophene?
3,4-dibutyl-2-ethynylthiophene has a molecular weight of 220.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-ethynylthiophene is sourced from PubChem (CID 11138657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).