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

C13H19BrOS — CID 114967313

IUPAC1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)12(15)9-11-7-8-13(14)16-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMQDFRJJYZJQRNR-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.84
Rot. Bonds7

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

1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one (PubChem CID 114967313) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
PubChem CID114967313
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)12(15)9-11-7-8-13(14)16-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMQDFRJJYZJQRNR-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one (CID 114967313) is 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one is CCCCC(CC)C(=O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one?
The InChIKey is MQDFRJJYZJQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)12(15)9-11-7-8-13(14)16-11/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one?
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one has a molecular weight of 303.26 g/mol, XLogP of 4.84, 7 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)-3-ethylheptan-2-one is sourced from PubChem (CID 114967313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).