3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane

C10H19BrO — CID 87802738

IUPAC3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane
SMILESC[C@H](CCBr)CCC1OC1(C)C
InChIInChI=1S/C10H19BrO/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyVWDSRYUYBLVEFZ-IENPIDJESA-N
MW235.16 g/mol
LogP3.37
Rot. Bonds5

About 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane

3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane (PubChem CID 87802738) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane
PubChem CID87802738
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane
SMILESC[C@H](CCBr)CCC1OC1(C)C
InChIInChI=1S/C10H19BrO/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyVWDSRYUYBLVEFZ-IENPIDJESA-N
XLogP3.37
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane (CID 87802738) is 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane is C[C@H](CCBr)CCC1OC1(C)C.
What is the InChIKey of 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane?
The InChIKey is VWDSRYUYBLVEFZ-IENPIDJESA-N. The full InChI is InChI=1S/C10H19BrO/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9H,4-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane?
3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane has a molecular weight of 235.16 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-bromo-3-methylpentyl]-2,2-dimethyloxirane is sourced from PubChem (CID 87802738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).