3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate

C15H12O2S — CID 5323902

IUPAC3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3
InChIKeyQWLHSFULTXXQLE-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.33
Rot. Bonds2

About 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate

3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate (PubChem CID 5323902) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate.

Molecular Properties

Compound Name3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate
PubChem CID5323902
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3
InChIKeyQWLHSFULTXXQLE-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-phenylthiophen-2-yl)prop-2-ynyl acetate?
The IUPAC name of 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate (CID 5323902) is 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate.
What is the SMILES notation for 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate?
The canonical SMILES for 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate is CC(=O)OCC#Cc1ccc(-c2ccccc2)s1.
What is the InChIKey of 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate?
The InChIKey is QWLHSFULTXXQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3.
What are the key properties of 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate?
3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate has a molecular weight of 256.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylthiophen-2-yl)prop-2-ynyl acetate is sourced from PubChem (CID 5323902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).