2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid

C9H11BrO2S — CID 83844492

IUPAC2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid
SMILESCC(C)c1sc(CC(=O)O)cc1Br
InChIInChI=1S/C9H11BrO2S/c1-5(2)9-7(10)3-6(13-9)4-8(11)12/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeySERQFADKZQFGAX-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.26
Rot. Bonds3

About 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid

2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid (PubChem CID 83844492) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid
PubChem CID83844492
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid
SMILESCC(C)c1sc(CC(=O)O)cc1Br
InChIInChI=1S/C9H11BrO2S/c1-5(2)9-7(10)3-6(13-9)4-8(11)12/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeySERQFADKZQFGAX-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid (CID 83844492) is 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid is CC(C)c1sc(CC(=O)O)cc1Br.
What is the InChIKey of 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid?
The InChIKey is SERQFADKZQFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-5(2)9-7(10)3-6(13-9)4-8(11)12/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid?
2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid has a molecular weight of 263.16 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-propan-2-ylthiophen-2-yl)acetic acid is sourced from PubChem (CID 83844492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).