ethyl 3-thiophen-2-ylprop-2-ynoate

C9H8O2S — CID 10012518

IUPACethyl 3-thiophen-2-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cccs1
InChIInChI=1S/C9H8O2S/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2H2,1H3
InChIKeyODJKQFUIHSEXLE-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.66
Rot. Bonds1

About ethyl 3-thiophen-2-ylprop-2-ynoate

ethyl 3-thiophen-2-ylprop-2-ynoate (PubChem CID 10012518) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is ethyl 3-thiophen-2-ylprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-thiophen-2-ylprop-2-ynoate
PubChem CID10012518
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Nameethyl 3-thiophen-2-ylprop-2-ynoate
SMILESCCOC(=O)C#Cc1cccs1
InChIInChI=1S/C9H8O2S/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2H2,1H3
InChIKeyODJKQFUIHSEXLE-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.66
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 ethyl 3-thiophen-2-ylprop-2-ynoate?
The IUPAC name of ethyl 3-thiophen-2-ylprop-2-ynoate (CID 10012518) is ethyl 3-thiophen-2-ylprop-2-ynoate.
What is the SMILES notation for ethyl 3-thiophen-2-ylprop-2-ynoate?
The canonical SMILES for ethyl 3-thiophen-2-ylprop-2-ynoate is CCOC(=O)C#Cc1cccs1.
What is the InChIKey of ethyl 3-thiophen-2-ylprop-2-ynoate?
The InChIKey is ODJKQFUIHSEXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 3-thiophen-2-ylprop-2-ynoate?
ethyl 3-thiophen-2-ylprop-2-ynoate has a molecular weight of 180.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-thiophen-2-ylprop-2-ynoate is sourced from PubChem (CID 10012518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).