1-thiophen-2-ylethanone

C6H6OS — CID 6920

IUPAC1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1
InChIInChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKeyWYJOVVXUZNRJQY-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.95
Rot. Bonds1

About 1-thiophen-2-ylethanone

1-thiophen-2-ylethanone (PubChem CID 6920) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-thiophen-2-ylethanone
PubChem CID6920
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1
InChIInChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKeyWYJOVVXUZNRJQY-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylethanone?
The IUPAC name of 1-thiophen-2-ylethanone (CID 6920) is 1-thiophen-2-ylethanone.
What is the SMILES notation for 1-thiophen-2-ylethanone?
The canonical SMILES for 1-thiophen-2-ylethanone is CC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylethanone?
The InChIKey is WYJOVVXUZNRJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3.
What are the key properties of 1-thiophen-2-ylethanone?
1-thiophen-2-ylethanone has a molecular weight of 126.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylethanone is sourced from PubChem (CID 6920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).