(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol

C5H9BrO3 — CID 131058729

IUPAC(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol
SMILESO[C@@H]1C[C@H](O)[C@@H](CBr)O1
InChIInChI=1S/C5H9BrO3/c6-2-4-3(7)1-5(8)9-4/h3-5,7-8H,1-2H2/t3-,4+,5-/m0/s1
InChIKeyBSJNYMYDEYTUOO-LMVFSUKVSA-N
MW197.03 g/mol
LogP-0.15
Rot. Bonds1

About (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol

(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol (PubChem CID 131058729) has the molecular formula C5H9BrO3 and a molecular weight of 197.03 g/mol. Its IUPAC name is (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol.

Molecular Properties

Compound Name(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol
PubChem CID131058729
Molecular FormulaC5H9BrO3
Molecular Weight197.03 g/mol
Exact Mass195.97
IUPAC Name(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol
SMILESO[C@@H]1C[C@H](O)[C@@H](CBr)O1
InChIInChI=1S/C5H9BrO3/c6-2-4-3(7)1-5(8)9-4/h3-5,7-8H,1-2H2/t3-,4+,5-/m0/s1
InChIKeyBSJNYMYDEYTUOO-LMVFSUKVSA-N
XLogP-0.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4S,5S)-5-(bromomethyl)oxolane-2,4-diol?
The IUPAC name of (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol (CID 131058729) is (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol.
What is the SMILES notation for (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol?
The canonical SMILES for (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol is O[C@@H]1C[C@H](O)[C@@H](CBr)O1.
What is the InChIKey of (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol?
The InChIKey is BSJNYMYDEYTUOO-LMVFSUKVSA-N. The full InChI is InChI=1S/C5H9BrO3/c6-2-4-3(7)1-5(8)9-4/h3-5,7-8H,1-2H2/t3-,4+,5-/m0/s1.
What are the key properties of (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol?
(2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol has a molecular weight of 197.03 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-(bromomethyl)oxolane-2,4-diol is sourced from PubChem (CID 131058729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).