methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate

C12H15BrO3S — CID 116875458

IUPACmethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate
SMILESCCC(C(=O)OC)C1(c2ccc(Br)s2)COC1
InChIInChI=1S/C12H15BrO3S/c1-3-8(11(14)15-2)12(6-16-7-12)9-4-5-10(13)17-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBFUMTSXBFILHHZ-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate

methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate (PubChem CID 116875458) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate
PubChem CID116875458
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Namemethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate
SMILESCCC(C(=O)OC)C1(c2ccc(Br)s2)COC1
InChIInChI=1S/C12H15BrO3S/c1-3-8(11(14)15-2)12(6-16-7-12)9-4-5-10(13)17-9/h4-5,8H,3,6-7H2,1-2H3
InChIKeyBFUMTSXBFILHHZ-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate?
The IUPAC name of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate (CID 116875458) is methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate.
What is the SMILES notation for methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate?
The canonical SMILES for methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate is CCC(C(=O)OC)C1(c2ccc(Br)s2)COC1.
What is the InChIKey of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate?
The InChIKey is BFUMTSXBFILHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-3-8(11(14)15-2)12(6-16-7-12)9-4-5-10(13)17-9/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate?
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate has a molecular weight of 319.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate is sourced from PubChem (CID 116875458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).