1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one

C13H17BrOS — CID 65279859

IUPAC1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCC2)s1
InChIInChI=1S/C13H17BrOS/c1-9-8-11(14)13(16-9)12(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3
InChIKeyCLIZMEXVKHBFRS-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.97
Rot. Bonds4

About 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one

1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one (PubChem CID 65279859) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one
PubChem CID65279859
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCC2)s1
InChIInChI=1S/C13H17BrOS/c1-9-8-11(14)13(16-9)12(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3
InChIKeyCLIZMEXVKHBFRS-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one (CID 65279859) is 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one is Cc1cc(Br)c(C(=O)CCC2CCCC2)s1.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one?
The InChIKey is CLIZMEXVKHBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9-8-11(14)13(16-9)12(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one?
1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one has a molecular weight of 301.25 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-one is sourced from PubChem (CID 65279859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).