propan-2-yl 4-(5-bromothiophen-2-yl)butanoate

C11H15BrO2S — CID 112723023

IUPACpropan-2-yl 4-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)OC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrO2S/c1-8(2)14-11(13)5-3-4-9-6-7-10(12)15-9/h6-8H,3-5H2,1-2H3
InChIKeyXCAKDVLWOGTOTI-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.78
Rot. Bonds5

About propan-2-yl 4-(5-bromothiophen-2-yl)butanoate

propan-2-yl 4-(5-bromothiophen-2-yl)butanoate (PubChem CID 112723023) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is propan-2-yl 4-(5-bromothiophen-2-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-bromothiophen-2-yl)butanoate
PubChem CID112723023
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Namepropan-2-yl 4-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)OC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrO2S/c1-8(2)14-11(13)5-3-4-9-6-7-10(12)15-9/h6-8H,3-5H2,1-2H3
InChIKeyXCAKDVLWOGTOTI-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-bromothiophen-2-yl)butanoate?
The IUPAC name of propan-2-yl 4-(5-bromothiophen-2-yl)butanoate (CID 112723023) is propan-2-yl 4-(5-bromothiophen-2-yl)butanoate.
What is the SMILES notation for propan-2-yl 4-(5-bromothiophen-2-yl)butanoate?
The canonical SMILES for propan-2-yl 4-(5-bromothiophen-2-yl)butanoate is CC(C)OC(=O)CCCc1ccc(Br)s1.
What is the InChIKey of propan-2-yl 4-(5-bromothiophen-2-yl)butanoate?
The InChIKey is XCAKDVLWOGTOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-8(2)14-11(13)5-3-4-9-6-7-10(12)15-9/h6-8H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 4-(5-bromothiophen-2-yl)butanoate?
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate has a molecular weight of 291.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-bromothiophen-2-yl)butanoate is sourced from PubChem (CID 112723023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).