(4S)-1-bromo-4-phenylmethoxypentan-2-one

C12H15BrO2 — CID 86658652

IUPAC(4S)-1-bromo-4-phenylmethoxypentan-2-one
SMILESC[C@@H](CC(=O)CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(7-12(14)8-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyNYVMVXRWCNULRS-JTQLQIEISA-N
MW271.15 g/mol
LogP2.95
Rot. Bonds6

About (4S)-1-bromo-4-phenylmethoxypentan-2-one

(4S)-1-bromo-4-phenylmethoxypentan-2-one (PubChem CID 86658652) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (4S)-1-bromo-4-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name(4S)-1-bromo-4-phenylmethoxypentan-2-one
PubChem CID86658652
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(4S)-1-bromo-4-phenylmethoxypentan-2-one
SMILESC[C@@H](CC(=O)CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(7-12(14)8-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyNYVMVXRWCNULRS-JTQLQIEISA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.95
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

(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221
butan-2-yloxymethylbenzene;ethane
CID 161043537
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
methanol;3-phenylmethoxybutanal
CID 170758415
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930

Frequently Asked Questions

What is the IUPAC name of (4S)-1-bromo-4-phenylmethoxypentan-2-one?
The IUPAC name of (4S)-1-bromo-4-phenylmethoxypentan-2-one (CID 86658652) is (4S)-1-bromo-4-phenylmethoxypentan-2-one.
What is the SMILES notation for (4S)-1-bromo-4-phenylmethoxypentan-2-one?
The canonical SMILES for (4S)-1-bromo-4-phenylmethoxypentan-2-one is C[C@@H](CC(=O)CBr)OCc1ccccc1.
What is the InChIKey of (4S)-1-bromo-4-phenylmethoxypentan-2-one?
The InChIKey is NYVMVXRWCNULRS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrO2/c1-10(7-12(14)8-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-1-bromo-4-phenylmethoxypentan-2-one?
(4S)-1-bromo-4-phenylmethoxypentan-2-one has a molecular weight of 271.15 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-bromo-4-phenylmethoxypentan-2-one is sourced from PubChem (CID 86658652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).