5-acetyl-4-methylthiophen-3-one

C7H8O2S — CID 102013114

IUPAC5-acetyl-4-methylthiophen-3-one
SMILESCC(=O)C1=C(C)C(=O)CS1
InChIInChI=1S/C7H8O2S/c1-4-6(9)3-10-7(4)5(2)8/h3H2,1-2H3
InChIKeyVOHVVOZYDKCDNW-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.17
Rot. Bonds1

About 5-acetyl-4-methylthiophen-3-one

5-acetyl-4-methylthiophen-3-one (PubChem CID 102013114) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 5-acetyl-4-methylthiophen-3-one.

Molecular Properties

Compound Name5-acetyl-4-methylthiophen-3-one
PubChem CID102013114
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name5-acetyl-4-methylthiophen-3-one
SMILESCC(=O)C1=C(C)C(=O)CS1
InChIInChI=1S/C7H8O2S/c1-4-6(9)3-10-7(4)5(2)8/h3H2,1-2H3
InChIKeyVOHVVOZYDKCDNW-UHFFFAOYSA-N
XLogP1.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methylthiophen-3-one?
The IUPAC name of 5-acetyl-4-methylthiophen-3-one (CID 102013114) is 5-acetyl-4-methylthiophen-3-one.
What is the SMILES notation for 5-acetyl-4-methylthiophen-3-one?
The canonical SMILES for 5-acetyl-4-methylthiophen-3-one is CC(=O)C1=C(C)C(=O)CS1.
What is the InChIKey of 5-acetyl-4-methylthiophen-3-one?
The InChIKey is VOHVVOZYDKCDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-4-6(9)3-10-7(4)5(2)8/h3H2,1-2H3.
What are the key properties of 5-acetyl-4-methylthiophen-3-one?
5-acetyl-4-methylthiophen-3-one has a molecular weight of 156.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-methylthiophen-3-one is sourced from PubChem (CID 102013114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).