(2S)-1,4-dibromobutan-2-ol

C4H8Br2O — CID 641233

IUPAC(2S)-1,4-dibromobutan-2-ol
SMILESO[C@H](CBr)CCBr
InChIInChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2/t4-/m0/s1
InChIKeyPSSRAPMBSMSACN-BYPYZUCNSA-N
MW231.91 g/mol
LogP1.53
Rot. Bonds3

About (2S)-1,4-dibromobutan-2-ol

(2S)-1,4-dibromobutan-2-ol (PubChem CID 641233) has the molecular formula C4H8Br2O and a molecular weight of 231.91 g/mol. Its IUPAC name is (2S)-1,4-dibromobutan-2-ol.

Molecular Properties

Compound Name(2S)-1,4-dibromobutan-2-ol
PubChem CID641233
Molecular FormulaC4H8Br2O
Molecular Weight231.91 g/mol
Exact Mass229.89
IUPAC Name(2S)-1,4-dibromobutan-2-ol
SMILESO[C@H](CBr)CCBr
InChIInChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2/t4-/m0/s1
InChIKeyPSSRAPMBSMSACN-BYPYZUCNSA-N
XLogP1.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.91
LogP ≤ 51.53
H-Bond Donors ≤ 51
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-dibromobutan-2-ol?
The IUPAC name of (2S)-1,4-dibromobutan-2-ol (CID 641233) is (2S)-1,4-dibromobutan-2-ol.
What is the SMILES notation for (2S)-1,4-dibromobutan-2-ol?
The canonical SMILES for (2S)-1,4-dibromobutan-2-ol is O[C@H](CBr)CCBr.
What is the InChIKey of (2S)-1,4-dibromobutan-2-ol?
The InChIKey is PSSRAPMBSMSACN-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2/t4-/m0/s1.
What are the key properties of (2S)-1,4-dibromobutan-2-ol?
(2S)-1,4-dibromobutan-2-ol has a molecular weight of 231.91 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-dibromobutan-2-ol is sourced from PubChem (CID 641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).