[(2S)-1-bromopropan-2-yl] acetate

C5H9BrO2 — CID 13129281

IUPAC[(2S)-1-bromopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CBr
InChIInChI=1S/C5H9BrO2/c1-4(3-6)8-5(2)7/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeySCEJYSVXKXSPQV-BYPYZUCNSA-N
MW181.03 g/mol
LogP1.33
Rot. Bonds2

About [(2S)-1-bromopropan-2-yl] acetate

[(2S)-1-bromopropan-2-yl] acetate (PubChem CID 13129281) has the molecular formula C5H9BrO2 and a molecular weight of 181.03 g/mol. Its IUPAC name is [(2S)-1-bromopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-bromopropan-2-yl] acetate
PubChem CID13129281
Molecular FormulaC5H9BrO2
Molecular Weight181.03 g/mol
Exact Mass179.98
IUPAC Name[(2S)-1-bromopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CBr
InChIInChI=1S/C5H9BrO2/c1-4(3-6)8-5(2)7/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeySCEJYSVXKXSPQV-BYPYZUCNSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 51.33
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 [(2S)-1-bromopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-bromopropan-2-yl] acetate (CID 13129281) is [(2S)-1-bromopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-bromopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-bromopropan-2-yl] acetate is CC(=O)O[C@@H](C)CBr.
What is the InChIKey of [(2S)-1-bromopropan-2-yl] acetate?
The InChIKey is SCEJYSVXKXSPQV-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9BrO2/c1-4(3-6)8-5(2)7/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of [(2S)-1-bromopropan-2-yl] acetate?
[(2S)-1-bromopropan-2-yl] acetate has a molecular weight of 181.03 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromopropan-2-yl] acetate is sourced from PubChem (CID 13129281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).