1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one

C9H10Br2OS — CID 140918472

IUPAC1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1sc(Br)cc1Br
InChIInChI=1S/C9H10Br2OS/c1-9(2,3)8(12)7-5(10)4-6(11)13-7/h4H,1-3H3
InChIKeyNJONNJJVHOXLGO-UHFFFAOYSA-N
MW326.05 g/mol
LogP4.50
Rot. Bonds1

About 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one

1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 140918472) has the molecular formula C9H10Br2OS and a molecular weight of 326.05 g/mol. Its IUPAC name is 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one
PubChem CID140918472
Molecular FormulaC9H10Br2OS
Molecular Weight326.05 g/mol
Exact Mass323.88
IUPAC Name1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1sc(Br)cc1Br
InChIInChI=1S/C9H10Br2OS/c1-9(2,3)8(12)7-5(10)4-6(11)13-7/h4H,1-3H3
InChIKeyNJONNJJVHOXLGO-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.05
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one (CID 140918472) is 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1sc(Br)cc1Br.
What is the InChIKey of 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NJONNJJVHOXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2OS/c1-9(2,3)8(12)7-5(10)4-6(11)13-7/h4H,1-3H3.
What are the key properties of 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one?
1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 326.05 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromothiophen-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 140918472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).