1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one

C11H11BrOS — CID 117198538

IUPAC1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)CC1Cc2c(Br)cccc2S1
InChIInChI=1S/C11H11BrOS/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)14-8/h2-4,8H,5-6H2,1H3
InChIKeyQTIGKMBHOYCXEB-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.44
Rot. Bonds2

About 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one

1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one (PubChem CID 117198538) has the molecular formula C11H11BrOS and a molecular weight of 271.18 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
PubChem CID117198538
Molecular FormulaC11H11BrOS
Molecular Weight271.18 g/mol
Exact Mass269.97
IUPAC Name1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)CC1Cc2c(Br)cccc2S1
InChIInChI=1S/C11H11BrOS/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)14-8/h2-4,8H,5-6H2,1H3
InChIKeyQTIGKMBHOYCXEB-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The IUPAC name of 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one (CID 117198538) is 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one is CC(=O)CC1Cc2c(Br)cccc2S1.
What is the InChIKey of 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The InChIKey is QTIGKMBHOYCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS/c1-7(13)5-8-6-9-10(12)3-2-4-11(9)14-8/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one has a molecular weight of 271.18 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one is sourced from PubChem (CID 117198538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).