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

C11H15BrOS — CID 64520932

IUPAC1-(5-bromothiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrOS/c1-2-4-9(13)5-3-6-10-7-8-11(12)14-10/h7-8H,2-6H2,1H3
InChIKeyQIGTUCJEMRUSOV-UHFFFAOYSA-N
MW275.21 g/mol
LogP4.20
Rot. Bonds6

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

1-(5-bromothiophen-2-yl)heptan-4-one (PubChem CID 64520932) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)heptan-4-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)heptan-4-one
PubChem CID64520932
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name1-(5-bromothiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrOS/c1-2-4-9(13)5-3-6-10-7-8-11(12)14-10/h7-8H,2-6H2,1H3
InChIKeyQIGTUCJEMRUSOV-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989
tert-butyl 4-(5-bromothiophen-2-yl)butanoate
CID 79494944
1-(5-ethylthiophen-2-yl)hexan-3-one
CID 43370314
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
4-(5-bromothiophen-2-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433779
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846274
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239
1-(4-butylphenyl)heptan-4-one
CID 83921783
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)heptan-4-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)heptan-4-one (CID 64520932) is 1-(5-bromothiophen-2-yl)heptan-4-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)heptan-4-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)heptan-4-one is CCCC(=O)CCCc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)heptan-4-one?
The InChIKey is QIGTUCJEMRUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-2-4-9(13)5-3-6-10-7-8-11(12)14-10/h7-8H,2-6H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)heptan-4-one?
1-(5-bromothiophen-2-yl)heptan-4-one has a molecular weight of 275.21 g/mol, XLogP of 4.20, 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)heptan-4-one is sourced from PubChem (CID 64520932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).