3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid

C11H13ClO3S — CID 116872107

IUPAC3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1(c2ccc(Cl)s2)COC1
InChIInChI=1S/C11H13ClO3S/c1-7(4-10(13)14)11(5-15-6-11)8-2-3-9(12)16-8/h2-3,7H,4-6H2,1H3,(H,13,14)
InChIKeyTVWVUUOQTJJXJN-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid

3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid (PubChem CID 116872107) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid
PubChem CID116872107
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1(c2ccc(Cl)s2)COC1
InChIInChI=1S/C11H13ClO3S/c1-7(4-10(13)14)11(5-15-6-11)8-2-3-9(12)16-8/h2-3,7H,4-6H2,1H3,(H,13,14)
InChIKeyTVWVUUOQTJJXJN-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid?
The IUPAC name of 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid (CID 116872107) is 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid.
What is the SMILES notation for 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid?
The canonical SMILES for 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid is CC(CC(=O)O)C1(c2ccc(Cl)s2)COC1.
What is the InChIKey of 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid?
The InChIKey is TVWVUUOQTJJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-7(4-10(13)14)11(5-15-6-11)8-2-3-9(12)16-8/h2-3,7H,4-6H2,1H3,(H,13,14).
What are the key properties of 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid?
3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butanoic acid is sourced from PubChem (CID 116872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).