(3S)-2-bromo-3-tert-butyloxirane

C6H11BrO — CID 134895146

IUPAC(3S)-2-bromo-3-tert-butyloxirane
SMILESCC(C)(C)[C@@H]1OC1Br
InChIInChI=1S/C6H11BrO/c1-6(2,3)4-5(7)8-4/h4-5H,1-3H3/t4-,5?/m1/s1
InChIKeyGFFLDESXTQQGEI-CNZKWPKMSA-N
MW179.06 g/mol
LogP2.15
Rot. Bonds

About (3S)-2-bromo-3-tert-butyloxirane

(3S)-2-bromo-3-tert-butyloxirane (PubChem CID 134895146) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is (3S)-2-bromo-3-tert-butyloxirane.

Molecular Properties

Compound Name(3S)-2-bromo-3-tert-butyloxirane
PubChem CID134895146
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name(3S)-2-bromo-3-tert-butyloxirane
SMILESCC(C)(C)[C@@H]1OC1Br
InChIInChI=1S/C6H11BrO/c1-6(2,3)4-5(7)8-4/h4-5H,1-3H3/t4-,5?/m1/s1
InChIKeyGFFLDESXTQQGEI-CNZKWPKMSA-N
XLogP2.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-bromo-3-tert-butyloxirane?
The IUPAC name of (3S)-2-bromo-3-tert-butyloxirane (CID 134895146) is (3S)-2-bromo-3-tert-butyloxirane.
What is the SMILES notation for (3S)-2-bromo-3-tert-butyloxirane?
The canonical SMILES for (3S)-2-bromo-3-tert-butyloxirane is CC(C)(C)[C@@H]1OC1Br.
What is the InChIKey of (3S)-2-bromo-3-tert-butyloxirane?
The InChIKey is GFFLDESXTQQGEI-CNZKWPKMSA-N. The full InChI is InChI=1S/C6H11BrO/c1-6(2,3)4-5(7)8-4/h4-5H,1-3H3/t4-,5?/m1/s1.
What are the key properties of (3S)-2-bromo-3-tert-butyloxirane?
(3S)-2-bromo-3-tert-butyloxirane has a molecular weight of 179.06 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-bromo-3-tert-butyloxirane is sourced from PubChem (CID 134895146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).