2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone

C16H10Br2O2S — CID 59610318

IUPAC2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone
SMILESO=C(CBr)c1ccc2c(c1)sc1cc(C(=O)CBr)ccc12
InChIInChI=1S/C16H10Br2O2S/c17-7-13(19)9-1-3-11-12-4-2-10(14(20)8-18)6-16(12)21-15(11)5-9/h1-6H,7-8H2
InChIKeyQLAIOKPSOAIFBR-UHFFFAOYSA-N
MW426.13 g/mol
LogP5.21
Rot. Bonds4

About 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone

2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone (PubChem CID 59610318) has the molecular formula C16H10Br2O2S and a molecular weight of 426.13 g/mol. Its IUPAC name is 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone
PubChem CID59610318
Molecular FormulaC16H10Br2O2S
Molecular Weight426.13 g/mol
Exact Mass423.88
IUPAC Name2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone
SMILESO=C(CBr)c1ccc2c(c1)sc1cc(C(=O)CBr)ccc12
InChIInChI=1S/C16H10Br2O2S/c17-7-13(19)9-1-3-11-12-4-2-10(14(20)8-18)6-16(12)21-15(11)5-9/h1-6H,7-8H2
InChIKeyQLAIOKPSOAIFBR-UHFFFAOYSA-N
XLogP5.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.13
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87114794
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CID 126970439
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
7-(2-bromoacetyl)-3H-quinazolin-4-one
CID 135714637
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
2-bromo-1-(4-iodo-3-methylphenyl)ethanone
CID 91882538
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone (CID 59610318) is 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone is O=C(CBr)c1ccc2c(c1)sc1cc(C(=O)CBr)ccc12.
What is the InChIKey of 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone?
The InChIKey is QLAIOKPSOAIFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O2S/c17-7-13(19)9-1-3-11-12-4-2-10(14(20)8-18)6-16(12)21-15(11)5-9/h1-6H,7-8H2.
What are the key properties of 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone?
2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone has a molecular weight of 426.13 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone is sourced from PubChem (CID 59610318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).