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

C10H11BrO3S — CID 116873442

IUPACmethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
SMILESCOC(=O)CC1(c2ccc(Br)s2)COC1
InChIInChI=1S/C10H11BrO3S/c1-13-9(12)4-10(5-14-6-10)7-2-3-8(11)15-7/h2-3H,4-6H2,1H3
InChIKeyJPJFIXFMLFPRSG-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.34
Rot. Bonds3

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

methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate (PubChem CID 116873442) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
PubChem CID116873442
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Namemethyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
SMILESCOC(=O)CC1(c2ccc(Br)s2)COC1
InChIInChI=1S/C10H11BrO3S/c1-13-9(12)4-10(5-14-6-10)7-2-3-8(11)15-7/h2-3H,4-6H2,1H3
InChIKeyJPJFIXFMLFPRSG-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.34
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]acetate?
The IUPAC name of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate (CID 116873442) is methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate is COC(=O)CC1(c2ccc(Br)s2)COC1.
What is the InChIKey of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate?
The InChIKey is JPJFIXFMLFPRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-13-9(12)4-10(5-14-6-10)7-2-3-8(11)15-7/h2-3H,4-6H2,1H3.
What are the key properties of methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate?
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate has a molecular weight of 291.17 g/mol, XLogP of 2.34, 3 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]acetate is sourced from PubChem (CID 116873442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).