2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene

C13H8S — CID 14262770

IUPAC2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene
SMILESC=CC#Cc1ccc(C#CC#CC)s1
InChIInChI=1S/C13H8S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h4,10-11H,2H2,1H3
InChIKeyANIAOEHACLPLEY-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.66
Rot. Bonds

About 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene

2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene (PubChem CID 14262770) has the molecular formula C13H8S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene.

Molecular Properties

Compound Name2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene
PubChem CID14262770
Molecular FormulaC13H8S
Molecular Weight196.27 g/mol
Exact Mass196.03
IUPAC Name2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene
SMILESC=CC#Cc1ccc(C#CC#CC)s1
InChIInChI=1S/C13H8S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h4,10-11H,2H2,1H3
InChIKeyANIAOEHACLPLEY-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.66
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-ynyl-5-penta-1,3-diynylthiophene?
The IUPAC name of 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene (CID 14262770) is 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene.
What is the SMILES notation for 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene?
The canonical SMILES for 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene is C=CC#Cc1ccc(C#CC#CC)s1.
What is the InChIKey of 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene?
The InChIKey is ANIAOEHACLPLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h4,10-11H,2H2,1H3.
What are the key properties of 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene?
2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene has a molecular weight of 196.27 g/mol, XLogP of 2.66, 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-ynyl-5-penta-1,3-diynylthiophene is sourced from PubChem (CID 14262770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).