tert-butyl 4-(5-bromothiophen-2-yl)butanoate

C12H17BrO2S — CID 79494944

IUPACtert-butyl 4-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrO2S/c1-12(2,3)15-11(14)6-4-5-9-7-8-10(13)16-9/h7-8H,4-6H2,1-3H3
InChIKeyYVFQZOYTLPRAPS-UHFFFAOYSA-N
MW305.24 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 4-(5-bromothiophen-2-yl)butanoate

tert-butyl 4-(5-bromothiophen-2-yl)butanoate (PubChem CID 79494944) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is tert-butyl 4-(5-bromothiophen-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromothiophen-2-yl)butanoate
PubChem CID79494944
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Nametert-butyl 4-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C12H17BrO2S/c1-12(2,3)15-11(14)6-4-5-9-7-8-10(13)16-9/h7-8H,4-6H2,1-3H3
InChIKeyYVFQZOYTLPRAPS-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)butanoate?
The IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)butanoate (CID 79494944) is tert-butyl 4-(5-bromothiophen-2-yl)butanoate.
What is the SMILES notation for tert-butyl 4-(5-bromothiophen-2-yl)butanoate?
The canonical SMILES for tert-butyl 4-(5-bromothiophen-2-yl)butanoate is CC(C)(C)OC(=O)CCCc1ccc(Br)s1.
What is the InChIKey of tert-butyl 4-(5-bromothiophen-2-yl)butanoate?
The InChIKey is YVFQZOYTLPRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-12(2,3)15-11(14)6-4-5-9-7-8-10(13)16-9/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromothiophen-2-yl)butanoate?
tert-butyl 4-(5-bromothiophen-2-yl)butanoate has a molecular weight of 305.24 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromothiophen-2-yl)butanoate is sourced from PubChem (CID 79494944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).