1-(5-methylthiophen-3-yl)ethanone

C7H8OS — CID 21290295

IUPAC1-(5-methylthiophen-3-yl)ethanone
SMILESCC(=O)c1csc(C)c1
InChIInChI=1S/C7H8OS/c1-5-3-7(4-9-5)6(2)8/h3-4H,1-2H3
InChIKeyKGTCXUVNIBOXQA-UHFFFAOYSA-N
MW140.21 g/mol
LogP2.26
Rot. Bonds1

About 1-(5-methylthiophen-3-yl)ethanone

1-(5-methylthiophen-3-yl)ethanone (PubChem CID 21290295) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 1-(5-methylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylthiophen-3-yl)ethanone
PubChem CID21290295
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name1-(5-methylthiophen-3-yl)ethanone
SMILESCC(=O)c1csc(C)c1
InChIInChI=1S/C7H8OS/c1-5-3-7(4-9-5)6(2)8/h3-4H,1-2H3
InChIKeyKGTCXUVNIBOXQA-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-3-yl)ethanone?
The IUPAC name of 1-(5-methylthiophen-3-yl)ethanone (CID 21290295) is 1-(5-methylthiophen-3-yl)ethanone.
What is the SMILES notation for 1-(5-methylthiophen-3-yl)ethanone?
The canonical SMILES for 1-(5-methylthiophen-3-yl)ethanone is CC(=O)c1csc(C)c1.
What is the InChIKey of 1-(5-methylthiophen-3-yl)ethanone?
The InChIKey is KGTCXUVNIBOXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-5-3-7(4-9-5)6(2)8/h3-4H,1-2H3.
What are the key properties of 1-(5-methylthiophen-3-yl)ethanone?
1-(5-methylthiophen-3-yl)ethanone has a molecular weight of 140.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-3-yl)ethanone is sourced from PubChem (CID 21290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).