1-(5-bromo-3-methylthiophen-2-yl)propan-2-one

C8H9BrOS — CID 83895431

IUPAC1-(5-bromo-3-methylthiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1sc(Br)cc1C
InChIInChI=1S/C8H9BrOS/c1-5-3-8(9)11-7(5)4-6(2)10/h3H,4H2,1-2H3
InChIKeySSXVCUXAZAGPIY-UHFFFAOYSA-N
MW233.13 g/mol
LogP2.95
Rot. Bonds2

About 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one

1-(5-bromo-3-methylthiophen-2-yl)propan-2-one (PubChem CID 83895431) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methylthiophen-2-yl)propan-2-one
PubChem CID83895431
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name1-(5-bromo-3-methylthiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1sc(Br)cc1C
InChIInChI=1S/C8H9BrOS/c1-5-3-8(9)11-7(5)4-6(2)10/h3H,4H2,1-2H3
InChIKeySSXVCUXAZAGPIY-UHFFFAOYSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one (CID 83895431) is 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one is CC(=O)Cc1sc(Br)cc1C.
What is the InChIKey of 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one?
The InChIKey is SSXVCUXAZAGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-5-3-8(9)11-7(5)4-6(2)10/h3H,4H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one?
1-(5-bromo-3-methylthiophen-2-yl)propan-2-one has a molecular weight of 233.13 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methylthiophen-2-yl)propan-2-one is sourced from PubChem (CID 83895431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).