2-(3-ethynylpent-2-en-4-ynyl)thiophene

C11H8S — CID 126568325

IUPAC2-(3-ethynylpent-2-en-4-ynyl)thiophene
SMILESC#CC(C#C)=CCc1cccs1
InChIInChI=1S/C11H8S/c1-3-10(4-2)7-8-11-6-5-9-12-11/h1-2,5-7,9H,8H2
InChIKeyLPABYRQCHHRVKL-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.48
Rot. Bonds2

About 2-(3-ethynylpent-2-en-4-ynyl)thiophene

2-(3-ethynylpent-2-en-4-ynyl)thiophene (PubChem CID 126568325) has the molecular formula C11H8S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(3-ethynylpent-2-en-4-ynyl)thiophene.

Molecular Properties

Compound Name2-(3-ethynylpent-2-en-4-ynyl)thiophene
PubChem CID126568325
Molecular FormulaC11H8S
Molecular Weight172.25 g/mol
Exact Mass172.03
IUPAC Name2-(3-ethynylpent-2-en-4-ynyl)thiophene
SMILESC#CC(C#C)=CCc1cccs1
InChIInChI=1S/C11H8S/c1-3-10(4-2)7-8-11-6-5-9-12-11/h1-2,5-7,9H,8H2
InChIKeyLPABYRQCHHRVKL-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.48
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-(3-ethynylpent-2-en-4-ynyl)thiophene?
The IUPAC name of 2-(3-ethynylpent-2-en-4-ynyl)thiophene (CID 126568325) is 2-(3-ethynylpent-2-en-4-ynyl)thiophene.
What is the SMILES notation for 2-(3-ethynylpent-2-en-4-ynyl)thiophene?
The canonical SMILES for 2-(3-ethynylpent-2-en-4-ynyl)thiophene is C#CC(C#C)=CCc1cccs1.
What is the InChIKey of 2-(3-ethynylpent-2-en-4-ynyl)thiophene?
The InChIKey is LPABYRQCHHRVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8S/c1-3-10(4-2)7-8-11-6-5-9-12-11/h1-2,5-7,9H,8H2.
What are the key properties of 2-(3-ethynylpent-2-en-4-ynyl)thiophene?
2-(3-ethynylpent-2-en-4-ynyl)thiophene has a molecular weight of 172.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylpent-2-en-4-ynyl)thiophene is sourced from PubChem (CID 126568325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).