2-butyl-5-ethynylthiophene

C10H12S — CID 19422276

IUPAC2-butyl-5-ethynylthiophene
SMILESC#Cc1ccc(CCCC)s1
InChIInChI=1S/C10H12S/c1-3-5-6-10-8-7-9(4-2)11-10/h2,7-8H,3,5-6H2,1H3
InChIKeyASDFCMZYDDBYBQ-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.07
Rot. Bonds3

About 2-butyl-5-ethynylthiophene

2-butyl-5-ethynylthiophene (PubChem CID 19422276) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-butyl-5-ethynylthiophene.

Molecular Properties

Compound Name2-butyl-5-ethynylthiophene
PubChem CID19422276
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2-butyl-5-ethynylthiophene
SMILESC#Cc1ccc(CCCC)s1
InChIInChI=1S/C10H12S/c1-3-5-6-10-8-7-9(4-2)11-10/h2,7-8H,3,5-6H2,1H3
InChIKeyASDFCMZYDDBYBQ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.07
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 2-butyl-5-ethynylthiophene?
The IUPAC name of 2-butyl-5-ethynylthiophene (CID 19422276) is 2-butyl-5-ethynylthiophene.
What is the SMILES notation for 2-butyl-5-ethynylthiophene?
The canonical SMILES for 2-butyl-5-ethynylthiophene is C#Cc1ccc(CCCC)s1.
What is the InChIKey of 2-butyl-5-ethynylthiophene?
The InChIKey is ASDFCMZYDDBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-3-5-6-10-8-7-9(4-2)11-10/h2,7-8H,3,5-6H2,1H3.
What are the key properties of 2-butyl-5-ethynylthiophene?
2-butyl-5-ethynylthiophene has a molecular weight of 164.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-ethynylthiophene is sourced from PubChem (CID 19422276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).