2-bromo-1-(5-methylthiophen-2-yl)butan-1-one

C9H11BrOS — CID 63386434

IUPAC2-bromo-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(C)s1
InChIInChI=1S/C9H11BrOS/c1-3-7(10)9(11)8-5-4-6(2)12-8/h4-5,7H,3H2,1-2H3
InChIKeyJNSWUTVHLUYEFR-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.41
Rot. Bonds3

About 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one

2-bromo-1-(5-methylthiophen-2-yl)butan-1-one (PubChem CID 63386434) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(5-methylthiophen-2-yl)butan-1-one
PubChem CID63386434
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name2-bromo-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(C)s1
InChIInChI=1S/C9H11BrOS/c1-3-7(10)9(11)8-5-4-6(2)12-8/h4-5,7H,3H2,1-2H3
InChIKeyJNSWUTVHLUYEFR-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one (CID 63386434) is 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one is CCC(Br)C(=O)c1ccc(C)s1.
What is the InChIKey of 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one?
The InChIKey is JNSWUTVHLUYEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-3-7(10)9(11)8-5-4-6(2)12-8/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one?
2-bromo-1-(5-methylthiophen-2-yl)butan-1-one has a molecular weight of 247.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 63386434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).