1-(5-bromothiophen-2-yl)-2-methylheptan-4-one

C12H17BrOS — CID 83934989

IUPAC1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1ccc(Br)s1
InChIInChI=1S/C12H17BrOS/c1-3-4-10(14)7-9(2)8-11-5-6-12(13)15-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXPAKUHPHSWOCRN-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.45
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one

1-(5-bromothiophen-2-yl)-2-methylheptan-4-one (PubChem CID 83934989) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
PubChem CID83934989
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1ccc(Br)s1
InChIInChI=1S/C12H17BrOS/c1-3-4-10(14)7-9(2)8-11-5-6-12(13)15-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXPAKUHPHSWOCRN-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
1-(2-hydroxyphenyl)-2-methylheptan-4-one
CID 83930510
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
2-bromo-5-(3-chloro-2-methylpropyl)thiophene
CID 66036533
2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929151
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827
1-(5-bromothiophen-2-yl)-3-methylpentan-2-ol
CID 63718703
1-(2,3-dichlorophenyl)-2-methylheptan-4-one
CID 83924687
2-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
CID 67148163
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
CID 83925746
1-(4-methoxyphenyl)-2-methylheptan-4-one
CID 83932106

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one (CID 83934989) is 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one?
The InChIKey is XPAKUHPHSWOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-3-4-10(14)7-9(2)8-11-5-6-12(13)15-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one?
1-(5-bromothiophen-2-yl)-2-methylheptan-4-one has a molecular weight of 289.24 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-methylheptan-4-one is sourced from PubChem (CID 83934989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).