1-(5-bromo-4-methylthiophen-2-yl)ethanone

C7H7BrOS — CID 45480353

IUPAC1-(5-bromo-4-methylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
InChIKeyKQZYEQHMHCHZKP-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.02
Rot. Bonds1

About 1-(5-bromo-4-methylthiophen-2-yl)ethanone

1-(5-bromo-4-methylthiophen-2-yl)ethanone (PubChem CID 45480353) has the molecular formula C7H7BrOS and a molecular weight of 219.10 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)ethanone
PubChem CID45480353
Molecular FormulaC7H7BrOS
Molecular Weight219.10 g/mol
Exact Mass217.94
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
InChIKeyKQZYEQHMHCHZKP-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)ethanone (CID 45480353) is 1-(5-bromo-4-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)ethanone is CC(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)ethanone?
The InChIKey is KQZYEQHMHCHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)ethanone?
1-(5-bromo-4-methylthiophen-2-yl)ethanone has a molecular weight of 219.10 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 45480353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).