1-(3-bromothiophen-2-yl)-5-methylhexan-1-one

C11H15BrOS — CID 115795448

IUPAC1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1sccc1Br
InChIInChI=1S/C11H15BrOS/c1-8(2)4-3-5-10(13)11-9(12)6-7-14-11/h6-8H,3-5H2,1-2H3
InChIKeyYKOASDRGNXMHGS-UHFFFAOYSA-N
MW275.21 g/mol
LogP4.52
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one

1-(3-bromothiophen-2-yl)-5-methylhexan-1-one (PubChem CID 115795448) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
PubChem CID115795448
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1sccc1Br
InChIInChI=1S/C11H15BrOS/c1-8(2)4-3-5-10(13)11-9(12)6-7-14-11/h6-8H,3-5H2,1-2H3
InChIKeyYKOASDRGNXMHGS-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromothiophen-2-yl)-5-methylhexan-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

Related Compounds

2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
CID 107870487
3-bromo-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60778340
1-(3-bromothiophen-2-yl)oct-7-en-1-one
CID 107011112
1-(3-bromothiophen-2-yl)-2-[cyclopropyl(3-methylbutyl)amino]ethanone
CID 78974133
1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999884
3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 116576847
5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one
CID 79602122
1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
2-[4-(3-bromothiophen-2-yl)-4-oxobutanoyl]thiophene-3-carbonitrile
CID 90371019

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one (CID 115795448) is 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The InChIKey is YKOASDRGNXMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-8(2)4-3-5-10(13)11-9(12)6-7-14-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one has a molecular weight of 275.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-5-methylhexan-1-one is sourced from PubChem (CID 115795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).