1-(6-bromo-1-benzothiophen-2-yl)propan-2-one

C11H9BrOS — CID 82625430

IUPAC1-(6-bromo-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1cc2ccc(Br)cc2s1
InChIInChI=1S/C11H9BrOS/c1-7(13)4-10-5-8-2-3-9(12)6-11(8)14-10/h2-3,5-6H,4H2,1H3
InChIKeyMRSAYDOIACXDDC-UHFFFAOYSA-N
MW269.16 g/mol
LogP3.80
Rot. Bonds2

About 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one

1-(6-bromo-1-benzothiophen-2-yl)propan-2-one (PubChem CID 82625430) has the molecular formula C11H9BrOS and a molecular weight of 269.16 g/mol. Its IUPAC name is 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-bromo-1-benzothiophen-2-yl)propan-2-one
PubChem CID82625430
Molecular FormulaC11H9BrOS
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name1-(6-bromo-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1cc2ccc(Br)cc2s1
InChIInChI=1S/C11H9BrOS/c1-7(13)4-10-5-8-2-3-9(12)6-11(8)14-10/h2-3,5-6H,4H2,1H3
InChIKeyMRSAYDOIACXDDC-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one?
The IUPAC name of 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one (CID 82625430) is 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one is CC(=O)Cc1cc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one?
The InChIKey is MRSAYDOIACXDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrOS/c1-7(13)4-10-5-8-2-3-9(12)6-11(8)14-10/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one?
1-(6-bromo-1-benzothiophen-2-yl)propan-2-one has a molecular weight of 269.16 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-benzothiophen-2-yl)propan-2-one is sourced from PubChem (CID 82625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).