[(2S)-2-bromobutyl] acetate

C6H11BrO2 — CID 12597024

IUPAC[(2S)-2-bromobutyl] acetate
SMILESCC[C@H](Br)COC(C)=O
InChIInChI=1S/C6H11BrO2/c1-3-6(7)4-9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyGURAWRUJYKNGQZ-LURJTMIESA-N
MW195.06 g/mol
LogP1.72
Rot. Bonds3

About [(2S)-2-bromobutyl] acetate

[(2S)-2-bromobutyl] acetate (PubChem CID 12597024) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is [(2S)-2-bromobutyl] acetate.

Molecular Properties

Compound Name[(2S)-2-bromobutyl] acetate
PubChem CID12597024
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name[(2S)-2-bromobutyl] acetate
SMILESCC[C@H](Br)COC(C)=O
InChIInChI=1S/C6H11BrO2/c1-3-6(7)4-9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyGURAWRUJYKNGQZ-LURJTMIESA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.72
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

[(2R)-2-bromobutyl] acetate
CID 91998808
2-methylbutyl acetate
CID 90958828
(2-bromo-3-oxobutyl) acetate
CID 71378394
methane;2-methylbutyl acetate
CID 160631044
2-bromobutyl 2-hydroxy-2-methylbutanoate
CID 164663861
2-bromobutyl 2-propoxyacetate
CID 164663854
(2R)-2-(acetyloxymethyl)butanoic acid
CID 59001948
[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806
2-bromobutyl oxetane-3-carboxylate
CID 165447551
[3-bromo-2-(bromomethyl)propyl] acetate
CID 14664196
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bromobutyl] acetate?
The IUPAC name of [(2S)-2-bromobutyl] acetate (CID 12597024) is [(2S)-2-bromobutyl] acetate.
What is the SMILES notation for [(2S)-2-bromobutyl] acetate?
The canonical SMILES for [(2S)-2-bromobutyl] acetate is CC[C@H](Br)COC(C)=O.
What is the InChIKey of [(2S)-2-bromobutyl] acetate?
The InChIKey is GURAWRUJYKNGQZ-LURJTMIESA-N. The full InChI is InChI=1S/C6H11BrO2/c1-3-6(7)4-9-5(2)8/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of [(2S)-2-bromobutyl] acetate?
[(2S)-2-bromobutyl] acetate has a molecular weight of 195.06 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bromobutyl] acetate is sourced from PubChem (CID 12597024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).