(2S)-1,4-dibromo-2-(ethoxymethyl)butane

C7H14Br2O — CID 87931787

IUPAC(2S)-1,4-dibromo-2-(ethoxymethyl)butane
SMILESCCOC[C@@H](CBr)CCBr
InChIInChI=1S/C7H14Br2O/c1-2-10-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyZQHVKXJEGVWBCZ-SSDOTTSWSA-N
MW274.00 g/mol
LogP2.82
Rot. Bonds6

About (2S)-1,4-dibromo-2-(ethoxymethyl)butane

(2S)-1,4-dibromo-2-(ethoxymethyl)butane (PubChem CID 87931787) has the molecular formula C7H14Br2O and a molecular weight of 274.00 g/mol. Its IUPAC name is (2S)-1,4-dibromo-2-(ethoxymethyl)butane.

Molecular Properties

Compound Name(2S)-1,4-dibromo-2-(ethoxymethyl)butane
PubChem CID87931787
Molecular FormulaC7H14Br2O
Molecular Weight274.00 g/mol
Exact Mass271.94
IUPAC Name(2S)-1,4-dibromo-2-(ethoxymethyl)butane
SMILESCCOC[C@@H](CBr)CCBr
InChIInChI=1S/C7H14Br2O/c1-2-10-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyZQHVKXJEGVWBCZ-SSDOTTSWSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.00
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-1,4-dibromo-2-(ethoxymethyl)butane?
The IUPAC name of (2S)-1,4-dibromo-2-(ethoxymethyl)butane (CID 87931787) is (2S)-1,4-dibromo-2-(ethoxymethyl)butane.
What is the SMILES notation for (2S)-1,4-dibromo-2-(ethoxymethyl)butane?
The canonical SMILES for (2S)-1,4-dibromo-2-(ethoxymethyl)butane is CCOC[C@@H](CBr)CCBr.
What is the InChIKey of (2S)-1,4-dibromo-2-(ethoxymethyl)butane?
The InChIKey is ZQHVKXJEGVWBCZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14Br2O/c1-2-10-6-7(5-9)3-4-8/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-1,4-dibromo-2-(ethoxymethyl)butane?
(2S)-1,4-dibromo-2-(ethoxymethyl)butane has a molecular weight of 274.00 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-dibromo-2-(ethoxymethyl)butane is sourced from PubChem (CID 87931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).