(2S)-2-bromo-1-(oxan-4-yl)propan-1-one

C8H13BrO2 — CID 124710704

IUPAC(2S)-2-bromo-1-(oxan-4-yl)propan-1-one
SMILESC[C@H](Br)C(=O)C1CCOCC1
InChIInChI=1S/C8H13BrO2/c1-6(9)8(10)7-2-4-11-5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyYEFHYSLHOYYJJL-LURJTMIESA-N
MW221.09 g/mol
LogP1.77
Rot. Bonds2

About (2S)-2-bromo-1-(oxan-4-yl)propan-1-one

(2S)-2-bromo-1-(oxan-4-yl)propan-1-one (PubChem CID 124710704) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (2S)-2-bromo-1-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-(oxan-4-yl)propan-1-one
PubChem CID124710704
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(2S)-2-bromo-1-(oxan-4-yl)propan-1-one
SMILESC[C@H](Br)C(=O)C1CCOCC1
InChIInChI=1S/C8H13BrO2/c1-6(9)8(10)7-2-4-11-5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyYEFHYSLHOYYJJL-LURJTMIESA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1-(oxan-4-yl)ethan-1-one
CID 13197225
2-Bromo-1-(oxolan-3-yl)propan-1-one
CID 119056820
2-Bromo-1-(oxan-4-yl)propan-1-one
CID 119056821
2-Bromo-1-(tetrahydro-2H-pyran-3-yl)-1-propanone
CID 140144914
2-Bromo-1-(2,2-dimethyloxan-4-yl)ethanone
CID 12640159
3-Bromo-4-(oxan-4-yl)butan-2-one
CID 88878396
1-Bromo-1-(oxan-4-yl)propan-2-one
CID 116859848
2-Bromo-1-(3-methyloxan-4-yl)ethanone
CID 126604910
2-Bromo-1-(oxan-4-yl)butan-1-one
CID 140144971
2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone
CID 155450938
1-(2-Bromooxan-4-yl)propan-1-one
CID 156540406
2-(Methylidene-lambda3-bromanyl)-1-(oxan-4-yl)ethanone
CID 163664551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(oxan-4-yl)propan-1-one?
The IUPAC name of (2S)-2-bromo-1-(oxan-4-yl)propan-1-one (CID 124710704) is (2S)-2-bromo-1-(oxan-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-(oxan-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-bromo-1-(oxan-4-yl)propan-1-one is C[C@H](Br)C(=O)C1CCOCC1.
What is the InChIKey of (2S)-2-bromo-1-(oxan-4-yl)propan-1-one?
The InChIKey is YEFHYSLHOYYJJL-LURJTMIESA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6(9)8(10)7-2-4-11-5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(oxan-4-yl)propan-1-one?
(2S)-2-bromo-1-(oxan-4-yl)propan-1-one has a molecular weight of 221.09 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 124710704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).