3-bromo-3-(5-chlorothiophen-2-yl)oxetane

C7H6BrClOS — CID 116876367

IUPAC3-bromo-3-(5-chlorothiophen-2-yl)oxetane
SMILESClc1ccc(C2(Br)COC2)s1
InChIInChI=1S/C7H6BrClOS/c8-7(3-10-4-7)5-1-2-6(9)11-5/h1-2H,3-4H2
InChIKeyXOPXSPWZYUTOOC-UHFFFAOYSA-N
MW253.55 g/mol
LogP3.02
Rot. Bonds1

About 3-bromo-3-(5-chlorothiophen-2-yl)oxetane

3-bromo-3-(5-chlorothiophen-2-yl)oxetane (PubChem CID 116876367) has the molecular formula C7H6BrClOS and a molecular weight of 253.55 g/mol. Its IUPAC name is 3-bromo-3-(5-chlorothiophen-2-yl)oxetane.

Molecular Properties

Compound Name3-bromo-3-(5-chlorothiophen-2-yl)oxetane
PubChem CID116876367
Molecular FormulaC7H6BrClOS
Molecular Weight253.55 g/mol
Exact Mass251.90
IUPAC Name3-bromo-3-(5-chlorothiophen-2-yl)oxetane
SMILESClc1ccc(C2(Br)COC2)s1
InChIInChI=1S/C7H6BrClOS/c8-7(3-10-4-7)5-1-2-6(9)11-5/h1-2H,3-4H2
InChIKeyXOPXSPWZYUTOOC-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(5-chlorothiophen-2-yl)oxetane?
The IUPAC name of 3-bromo-3-(5-chlorothiophen-2-yl)oxetane (CID 116876367) is 3-bromo-3-(5-chlorothiophen-2-yl)oxetane.
What is the SMILES notation for 3-bromo-3-(5-chlorothiophen-2-yl)oxetane?
The canonical SMILES for 3-bromo-3-(5-chlorothiophen-2-yl)oxetane is Clc1ccc(C2(Br)COC2)s1.
What is the InChIKey of 3-bromo-3-(5-chlorothiophen-2-yl)oxetane?
The InChIKey is XOPXSPWZYUTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClOS/c8-7(3-10-4-7)5-1-2-6(9)11-5/h1-2H,3-4H2.
What are the key properties of 3-bromo-3-(5-chlorothiophen-2-yl)oxetane?
3-bromo-3-(5-chlorothiophen-2-yl)oxetane has a molecular weight of 253.55 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(5-chlorothiophen-2-yl)oxetane is sourced from PubChem (CID 116876367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).