(5-ethynylthiophen-2-yl) acetate

C8H6O2S — CID 174712384

IUPAC(5-ethynylthiophen-2-yl) acetate
SMILESC#Cc1ccc(OC(C)=O)s1
InChIInChI=1S/C8H6O2S/c1-3-7-4-5-8(11-7)10-6(2)9/h1,4-5H,2H3
InChIKeyHGIQLMWBFSMERV-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.65
Rot. Bonds1

About (5-ethynylthiophen-2-yl) acetate

(5-ethynylthiophen-2-yl) acetate (PubChem CID 174712384) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is (5-ethynylthiophen-2-yl) acetate.

Molecular Properties

Compound Name(5-ethynylthiophen-2-yl) acetate
PubChem CID174712384
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name(5-ethynylthiophen-2-yl) acetate
SMILESC#Cc1ccc(OC(C)=O)s1
InChIInChI=1S/C8H6O2S/c1-3-7-4-5-8(11-7)10-6(2)9/h1,4-5H,2H3
InChIKeyHGIQLMWBFSMERV-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.65
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 (5-ethynylthiophen-2-yl) acetate?
The IUPAC name of (5-ethynylthiophen-2-yl) acetate (CID 174712384) is (5-ethynylthiophen-2-yl) acetate.
What is the SMILES notation for (5-ethynylthiophen-2-yl) acetate?
The canonical SMILES for (5-ethynylthiophen-2-yl) acetate is C#Cc1ccc(OC(C)=O)s1.
What is the InChIKey of (5-ethynylthiophen-2-yl) acetate?
The InChIKey is HGIQLMWBFSMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c1-3-7-4-5-8(11-7)10-6(2)9/h1,4-5H,2H3.
What are the key properties of (5-ethynylthiophen-2-yl) acetate?
(5-ethynylthiophen-2-yl) acetate has a molecular weight of 166.20 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylthiophen-2-yl) acetate is sourced from PubChem (CID 174712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).