1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone

C12H14O2S — CID 166447983

IUPAC1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone
SMILESCC(=O)c1ccc([C@H]2CC[C@H]2C(C)=O)s1
InChIInChI=1S/C12H14O2S/c1-7(13)9-3-4-10(9)12-6-5-11(15-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3/t9-,10-/m0/s1
InChIKeyODPHIZAZNXNESX-UWVGGRQHSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds3

About 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone

1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone (PubChem CID 166447983) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone
PubChem CID166447983
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone
SMILESCC(=O)c1ccc([C@H]2CC[C@H]2C(C)=O)s1
InChIInChI=1S/C12H14O2S/c1-7(13)9-3-4-10(9)12-6-5-11(15-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3/t9-,10-/m0/s1
InChIKeyODPHIZAZNXNESX-UWVGGRQHSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone?
The IUPAC name of 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone (CID 166447983) is 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone?
The canonical SMILES for 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone is CC(=O)c1ccc([C@H]2CC[C@H]2C(C)=O)s1.
What is the InChIKey of 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone?
The InChIKey is ODPHIZAZNXNESX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14O2S/c1-7(13)9-3-4-10(9)12-6-5-11(15-12)8(2)14/h5-6,9-10H,3-4H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone?
1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone has a molecular weight of 222.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(5-acetylthiophen-2-yl)cyclobutyl]ethanone is sourced from PubChem (CID 166447983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).