1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one

C11H14Br2OS — CID 114970028

IUPAC1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H14Br2OS/c1-11(2,3)5-4-8(14)9-6-7(12)10(13)15-9/h6H,4-5H2,1-3H3
InChIKeySYGXGEFZGTYBLW-UHFFFAOYSA-N
MW354.11 g/mol
LogP5.28
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one

1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 114970028) has the molecular formula C11H14Br2OS and a molecular weight of 354.11 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
PubChem CID114970028
Molecular FormulaC11H14Br2OS
Molecular Weight354.11 g/mol
Exact Mass351.91
IUPAC Name1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H14Br2OS/c1-11(2,3)5-4-8(14)9-6-7(12)10(13)15-9/h6H,4-5H2,1-3H3
InChIKeySYGXGEFZGTYBLW-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.11
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-carboxamide
CID 38983446
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 80532588
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
CID 114974548
1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780483
4,5-dibromo-N-tert-butylthiophene-2-carboxamide
CID 15790561
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
4,5-dibromothiophene-2-carbonyl bromide
CID 15753564
4,5-dibromo-N-(1-bromo-3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106168914

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one (CID 114970028) is 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is SYGXGEFZGTYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2OS/c1-11(2,3)5-4-8(14)9-6-7(12)10(13)15-9/h6H,4-5H2,1-3H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one?
1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 354.11 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114970028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).