3-thiophen-2-ylpyran-2-one

C9H6O2S — CID 50901676

IUPAC3-thiophen-2-ylpyran-2-one
SMILESO=c1occcc1-c1cccs1
InChIInChI=1S/C9H6O2S/c10-9-7(3-1-5-11-9)8-4-2-6-12-8/h1-6H
InChIKeyWNDWOPDHTPKFFG-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.37
Rot. Bonds1

About 3-thiophen-2-ylpyran-2-one

3-thiophen-2-ylpyran-2-one (PubChem CID 50901676) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-thiophen-2-ylpyran-2-one.

Molecular Properties

Compound Name3-thiophen-2-ylpyran-2-one
PubChem CID50901676
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name3-thiophen-2-ylpyran-2-one
SMILESO=c1occcc1-c1cccs1
InChIInChI=1S/C9H6O2S/c10-9-7(3-1-5-11-9)8-4-2-6-12-8/h1-6H
InChIKeyWNDWOPDHTPKFFG-UHFFFAOYSA-N
XLogP2.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylpyran-2-one?
The IUPAC name of 3-thiophen-2-ylpyran-2-one (CID 50901676) is 3-thiophen-2-ylpyran-2-one.
What is the SMILES notation for 3-thiophen-2-ylpyran-2-one?
The canonical SMILES for 3-thiophen-2-ylpyran-2-one is O=c1occcc1-c1cccs1.
What is the InChIKey of 3-thiophen-2-ylpyran-2-one?
The InChIKey is WNDWOPDHTPKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c10-9-7(3-1-5-11-9)8-4-2-6-12-8/h1-6H.
What are the key properties of 3-thiophen-2-ylpyran-2-one?
3-thiophen-2-ylpyran-2-one has a molecular weight of 178.21 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylpyran-2-one is sourced from PubChem (CID 50901676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).