2-but-3-en-1-ynylthiophene

C8H6S — CID 11829492

IUPAC2-but-3-en-1-ynylthiophene
SMILESC=CC#Cc1cccs1
InChIInChI=1S/C8H6S/c1-2-3-5-8-6-4-7-9-8/h2,4,6-7H,1H2
InChIKeyJJQZLHWGVUNQSB-UHFFFAOYSA-N
MW134.20 g/mol
LogP2.29
Rot. Bonds

About 2-but-3-en-1-ynylthiophene

2-but-3-en-1-ynylthiophene (PubChem CID 11829492) has the molecular formula C8H6S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-but-3-en-1-ynylthiophene.

Molecular Properties

Compound Name2-but-3-en-1-ynylthiophene
PubChem CID11829492
Molecular FormulaC8H6S
Molecular Weight134.20 g/mol
Exact Mass134.02
IUPAC Name2-but-3-en-1-ynylthiophene
SMILESC=CC#Cc1cccs1
InChIInChI=1S/C8H6S/c1-2-3-5-8-6-4-7-9-8/h2,4,6-7H,1H2
InChIKeyJJQZLHWGVUNQSB-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 52.29
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-but-3-en-1-ynylthiophene?
The IUPAC name of 2-but-3-en-1-ynylthiophene (CID 11829492) is 2-but-3-en-1-ynylthiophene.
What is the SMILES notation for 2-but-3-en-1-ynylthiophene?
The canonical SMILES for 2-but-3-en-1-ynylthiophene is C=CC#Cc1cccs1.
What is the InChIKey of 2-but-3-en-1-ynylthiophene?
The InChIKey is JJQZLHWGVUNQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S/c1-2-3-5-8-6-4-7-9-8/h2,4,6-7H,1H2.
What are the key properties of 2-but-3-en-1-ynylthiophene?
2-but-3-en-1-ynylthiophene has a molecular weight of 134.20 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-1-ynylthiophene is sourced from PubChem (CID 11829492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).