4-thiophen-2-ylbut-3-yn-2-yl acetate

C10H10O2S — CID 162413004

IUPAC4-thiophen-2-ylbut-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#Cc1cccs1
InChIInChI=1S/C10H10O2S/c1-8(12-9(2)11)5-6-10-4-3-7-13-10/h3-4,7-8H,1-2H3
InChIKeyZHJMDNBGTKEYLR-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.05
Rot. Bonds1

About 4-thiophen-2-ylbut-3-yn-2-yl acetate

4-thiophen-2-ylbut-3-yn-2-yl acetate (PubChem CID 162413004) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 4-thiophen-2-ylbut-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-thiophen-2-ylbut-3-yn-2-yl acetate
PubChem CID162413004
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name4-thiophen-2-ylbut-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#Cc1cccs1
InChIInChI=1S/C10H10O2S/c1-8(12-9(2)11)5-6-10-4-3-7-13-10/h3-4,7-8H,1-2H3
InChIKeyZHJMDNBGTKEYLR-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.05
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 4-thiophen-2-ylbut-3-yn-2-yl acetate?
The IUPAC name of 4-thiophen-2-ylbut-3-yn-2-yl acetate (CID 162413004) is 4-thiophen-2-ylbut-3-yn-2-yl acetate.
What is the SMILES notation for 4-thiophen-2-ylbut-3-yn-2-yl acetate?
The canonical SMILES for 4-thiophen-2-ylbut-3-yn-2-yl acetate is CC(=O)OC(C)C#Cc1cccs1.
What is the InChIKey of 4-thiophen-2-ylbut-3-yn-2-yl acetate?
The InChIKey is ZHJMDNBGTKEYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-8(12-9(2)11)5-6-10-4-3-7-13-10/h3-4,7-8H,1-2H3.
What are the key properties of 4-thiophen-2-ylbut-3-yn-2-yl acetate?
4-thiophen-2-ylbut-3-yn-2-yl acetate has a molecular weight of 194.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylbut-3-yn-2-yl acetate is sourced from PubChem (CID 162413004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).