3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide

C13H24Br2O3S — CID 112592545

IUPAC3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)OCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24Br2O3S/c1-12(2,3)18-6-5-13(9-14,10-15)11-4-7-19(16,17)8-11/h11H,4-10H2,1-3H3
InChIKeyJFXFZUHVLUVVHH-UHFFFAOYSA-N
MW420.21 g/mol
LogP3.40
Rot. Bonds6

About 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide (PubChem CID 112592545) has the molecular formula C13H24Br2O3S and a molecular weight of 420.21 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
PubChem CID112592545
Molecular FormulaC13H24Br2O3S
Molecular Weight420.21 g/mol
Exact Mass417.98
IUPAC Name3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)OCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24Br2O3S/c1-12(2,3)18-6-5-13(9-14,10-15)11-4-7-19(16,17)8-11/h11H,4-10H2,1-3H3
InChIKeyJFXFZUHVLUVVHH-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide 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-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide (CID 112592545) is 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide is CC(C)(C)OCCC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is JFXFZUHVLUVVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Br2O3S/c1-12(2,3)18-6-5-13(9-14,10-15)11-4-7-19(16,17)8-11/h11H,4-10H2,1-3H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 420.21 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 112592545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).