(2S,3R)-3-bromo-2-prop-2-enoxyoxane

C8H13BrO2 — CID 11053200

IUPAC(2S,3R)-3-bromo-2-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1OCCC[C@H]1Br
InChIInChI=1S/C8H13BrO2/c1-2-5-10-8-7(9)4-3-6-11-8/h2,7-8H,1,3-6H2/t7-,8-/m1/s1
InChIKeyCJNZNLNDLKQYAJ-HTQZYQBOSA-N
MW221.09 g/mol
LogP2.09
Rot. Bonds3

About (2S,3R)-3-bromo-2-prop-2-enoxyoxane

(2S,3R)-3-bromo-2-prop-2-enoxyoxane (PubChem CID 11053200) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (2S,3R)-3-bromo-2-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3R)-3-bromo-2-prop-2-enoxyoxane
PubChem CID11053200
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(2S,3R)-3-bromo-2-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1OCCC[C@H]1Br
InChIInChI=1S/C8H13BrO2/c1-2-5-10-8-7(9)4-3-6-11-8/h2,7-8H,1,3-6H2/t7-,8-/m1/s1
InChIKeyCJNZNLNDLKQYAJ-HTQZYQBOSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-2-prop-2-enoxyoxane?
The IUPAC name of (2S,3R)-3-bromo-2-prop-2-enoxyoxane (CID 11053200) is (2S,3R)-3-bromo-2-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3R)-3-bromo-2-prop-2-enoxyoxane?
The canonical SMILES for (2S,3R)-3-bromo-2-prop-2-enoxyoxane is C=CCO[C@@H]1OCCC[C@H]1Br.
What is the InChIKey of (2S,3R)-3-bromo-2-prop-2-enoxyoxane?
The InChIKey is CJNZNLNDLKQYAJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-2-5-10-8-7(9)4-3-6-11-8/h2,7-8H,1,3-6H2/t7-,8-/m1/s1.
What are the key properties of (2S,3R)-3-bromo-2-prop-2-enoxyoxane?
(2S,3R)-3-bromo-2-prop-2-enoxyoxane has a molecular weight of 221.09 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-2-prop-2-enoxyoxane is sourced from PubChem (CID 11053200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).