1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone

C10H12O2S — CID 139081811

IUPAC1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone
SMILESCC(=O)c1c(C)sc(C)c1C(C)=O
InChIInChI=1S/C10H12O2S/c1-5(11)9-7(3)13-8(4)10(9)6(2)12/h1-4H3
InChIKeyGBGHNLPGWONBGO-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.77
Rot. Bonds2

About 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone

1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 139081811) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone
PubChem CID139081811
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone
SMILESCC(=O)c1c(C)sc(C)c1C(C)=O
InChIInChI=1S/C10H12O2S/c1-5(11)9-7(3)13-8(4)10(9)6(2)12/h1-4H3
InChIKeyGBGHNLPGWONBGO-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone (CID 139081811) is 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone is CC(=O)c1c(C)sc(C)c1C(C)=O.
What is the InChIKey of 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is GBGHNLPGWONBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-5(11)9-7(3)13-8(4)10(9)6(2)12/h1-4H3.
What are the key properties of 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone?
1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 196.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 139081811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).