1-(1-benzothiophen-3-yl)-5-bromopentan-1-one

C13H13BrOS — CID 146011096

IUPAC1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
SMILESO=C(CCCCBr)c1csc2ccccc12
InChIInChI=1S/C13H13BrOS/c14-8-4-3-6-12(15)11-9-16-13-7-2-1-5-10(11)13/h1-2,5,7,9H,3-4,6,8H2
InChIKeyVTBMAGWNUBONGH-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.65
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one

1-(1-benzothiophen-3-yl)-5-bromopentan-1-one (PubChem CID 146011096) has the molecular formula C13H13BrOS and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
PubChem CID146011096
Molecular FormulaC13H13BrOS
Molecular Weight297.22 g/mol
Exact Mass295.99
IUPAC Name1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
SMILESO=C(CCCCBr)c1csc2ccccc12
InChIInChI=1S/C13H13BrOS/c14-8-4-3-6-12(15)11-9-16-13-7-2-1-5-10(11)13/h1-2,5,7,9H,3-4,6,8H2
InChIKeyVTBMAGWNUBONGH-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-benzothiophen-3-yl(oxolan-2-yl)methanone
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N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one (CID 146011096) is 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one is O=C(CCCCBr)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one?
The InChIKey is VTBMAGWNUBONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrOS/c14-8-4-3-6-12(15)11-9-16-13-7-2-1-5-10(11)13/h1-2,5,7,9H,3-4,6,8H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one?
1-(1-benzothiophen-3-yl)-5-bromopentan-1-one has a molecular weight of 297.22 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-5-bromopentan-1-one is sourced from PubChem (CID 146011096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).