(2S)-2-(bromomethyl)oxane

C6H11BrO — CID 13022883

IUPAC(2S)-2-(bromomethyl)oxane
SMILESBrC[C@@H]1CCCCO1
InChIInChI=1S/C6H11BrO/c7-5-6-3-1-2-4-8-6/h6H,1-5H2/t6-/m0/s1
InChIKeyMHNWCBOXPOLLIB-LURJTMIESA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds1

About (2S)-2-(bromomethyl)oxane

(2S)-2-(bromomethyl)oxane (PubChem CID 13022883) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)oxane.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)oxane
PubChem CID13022883
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name(2S)-2-(bromomethyl)oxane
SMILESBrC[C@@H]1CCCCO1
InChIInChI=1S/C6H11BrO/c7-5-6-3-1-2-4-8-6/h6H,1-5H2/t6-/m0/s1
InChIKeyMHNWCBOXPOLLIB-LURJTMIESA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-(bromomethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxan-2-ylmethyl)oxane
CID 67860654
1-[(2R)-oxan-2-yl]-N,N-bis[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124860098
[(2S)-oxan-2-yl]methanol
CID 6950811
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
(2S)-2-(fluoromethyl)oxane
CID 126712338
ethane;[(2S)-oxan-2-yl]methanol;hydrate
CID 168916263
2-(3-bromo-2-fluoropropyl)oxane
CID 122239838
4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
CID 106844706
(2R)-2-(2-methylpropyl)oxane
CID 58653197
ethanol;oxan-2-ylmethanol
CID 66900182
2-(3-bromopropyl)oxolane
CID 15783712
3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine
CID 130979350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromomethyl)oxane?
The IUPAC name of (2S)-2-(bromomethyl)oxane (CID 13022883) is (2S)-2-(bromomethyl)oxane.
What is the SMILES notation for (2S)-2-(bromomethyl)oxane?
The canonical SMILES for (2S)-2-(bromomethyl)oxane is BrC[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-(bromomethyl)oxane?
The InChIKey is MHNWCBOXPOLLIB-LURJTMIESA-N. The full InChI is InChI=1S/C6H11BrO/c7-5-6-3-1-2-4-8-6/h6H,1-5H2/t6-/m0/s1.
What are the key properties of (2S)-2-(bromomethyl)oxane?
(2S)-2-(bromomethyl)oxane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)oxane is sourced from PubChem (CID 13022883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).