3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid

C12H15BrO3S — CID 116872183

IUPAC3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1(c2ccc(Br)s2)COC1)C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-11(2,10(14)15)5-12(6-16-7-12)8-3-4-9(13)17-8/h3-4H,5-7H2,1-2H3,(H,14,15)
InChIKeyNAVNFIPBJHKERT-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.28
Rot. Bonds4

About 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid

3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 116872183) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid
PubChem CID116872183
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1(c2ccc(Br)s2)COC1)C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-11(2,10(14)15)5-12(6-16-7-12)8-3-4-9(13)17-8/h3-4H,5-7H2,1-2H3,(H,14,15)
InChIKeyNAVNFIPBJHKERT-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid (CID 116872183) is 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid is CC(C)(CC1(c2ccc(Br)s2)COC1)C(=O)O.
What is the InChIKey of 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NAVNFIPBJHKERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-11(2,10(14)15)5-12(6-16-7-12)8-3-4-9(13)17-8/h3-4H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid?
3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 319.22 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116872183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).