1-(3-acetyl-2-benzothiophen-1-yl)ethanone

C12H10O2S — CID 15074619

IUPAC1-(3-acetyl-2-benzothiophen-1-yl)ethanone
SMILESCC(=O)c1sc(C(C)=O)c2ccccc12
InChIInChI=1S/C12H10O2S/c1-7(13)11-9-5-3-4-6-10(9)12(15-11)8(2)14/h3-6H,1-2H3
InChIKeyZSXQDTRTFGYBEH-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.31
Rot. Bonds2

About 1-(3-acetyl-2-benzothiophen-1-yl)ethanone

1-(3-acetyl-2-benzothiophen-1-yl)ethanone (PubChem CID 15074619) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(3-acetyl-2-benzothiophen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-2-benzothiophen-1-yl)ethanone
PubChem CID15074619
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name1-(3-acetyl-2-benzothiophen-1-yl)ethanone
SMILESCC(=O)c1sc(C(C)=O)c2ccccc12
InChIInChI=1S/C12H10O2S/c1-7(13)11-9-5-3-4-6-10(9)12(15-11)8(2)14/h3-6H,1-2H3
InChIKeyZSXQDTRTFGYBEH-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2-benzothiophen-1-yl)ethanone?
The IUPAC name of 1-(3-acetyl-2-benzothiophen-1-yl)ethanone (CID 15074619) is 1-(3-acetyl-2-benzothiophen-1-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-2-benzothiophen-1-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-2-benzothiophen-1-yl)ethanone is CC(=O)c1sc(C(C)=O)c2ccccc12.
What is the InChIKey of 1-(3-acetyl-2-benzothiophen-1-yl)ethanone?
The InChIKey is ZSXQDTRTFGYBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-7(13)11-9-5-3-4-6-10(9)12(15-11)8(2)14/h3-6H,1-2H3.
What are the key properties of 1-(3-acetyl-2-benzothiophen-1-yl)ethanone?
1-(3-acetyl-2-benzothiophen-1-yl)ethanone has a molecular weight of 218.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-benzothiophen-1-yl)ethanone is sourced from PubChem (CID 15074619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).