(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone

C13H9Br3OS — CID 107960045

IUPAC(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(Br)sc2Br)c(C)cc1Br
InChIInChI=1S/C13H9Br3OS/c1-6-4-10(14)7(2)3-8(6)12(17)9-5-11(15)18-13(9)16/h3-5H,1-2H3
InChIKeyQNBRVTJBOAKJLQ-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.88
Rot. Bonds2

About (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone

(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 107960045) has the molecular formula C13H9Br3OS and a molecular weight of 452.99 g/mol. Its IUPAC name is (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone
PubChem CID107960045
Molecular FormulaC13H9Br3OS
Molecular Weight452.99 g/mol
Exact Mass449.79
IUPAC Name(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone
SMILESCc1cc(C(=O)c2cc(Br)sc2Br)c(C)cc1Br
InChIInChI=1S/C13H9Br3OS/c1-6-4-10(14)7(2)3-8(6)12(17)9-5-11(15)18-13(9)16/h3-5H,1-2H3
InChIKeyQNBRVTJBOAKJLQ-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methylthiophen-3-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107960074
(2,5-dibromothiophen-3-yl)-(2,5-difluoro-4-methylphenyl)methanone
CID 114021061
(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 107967866
(2,5-dibromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81481188
(2,5-dibromothiophen-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 107960063
(3-amino-5-bromo-2-methylphenyl)-(4-bromo-2,5-dimethylphenyl)methanone
CID 107874173
(5-amino-2-fluoro-3-methylphenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 103298331
(2,5-dibromothiophen-3-yl)-(2,4,5-trifluorophenyl)methanone
CID 107960219
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
(4-chlorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 43344984
2,5-dibromo-N-(2,6-dibromo-4-methylphenyl)thiophene-3-carboxamide
CID 114021285
1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114021988

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone (CID 107960045) is (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone is Cc1cc(C(=O)c2cc(Br)sc2Br)c(C)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is QNBRVTJBOAKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3OS/c1-6-4-10(14)7(2)3-8(6)12(17)9-5-11(15)18-13(9)16/h3-5H,1-2H3.
What are the key properties of (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone?
(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 452.99 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 107960045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).