3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide

C10H17BrO3S — CID 66049734

IUPAC3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCOCC2)C1
InChIInChI=1S/C10H17BrO3S/c11-8-10(2-4-14-5-3-10)9-1-6-15(12,13)7-9/h9H,1-8H2
InChIKeyWQYMALJQTFHRDW-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.61
Rot. Bonds2

About 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide

3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide (PubChem CID 66049734) has the molecular formula C10H17BrO3S and a molecular weight of 297.21 g/mol. Its IUPAC name is 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide
PubChem CID66049734
Molecular FormulaC10H17BrO3S
Molecular Weight297.21 g/mol
Exact Mass296.01
IUPAC Name3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCOCC2)C1
InChIInChI=1S/C10H17BrO3S/c11-8-10(2-4-14-5-3-10)9-1-6-15(12,13)7-9/h9H,1-8H2
InChIKeyWQYMALJQTFHRDW-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(bromomethyl)oxan-4-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-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide (CID 66049734) is 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(CBr)CCOCC2)C1.
What is the InChIKey of 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide?
The InChIKey is WQYMALJQTFHRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3S/c11-8-10(2-4-14-5-3-10)9-1-6-15(12,13)7-9/h9H,1-8H2.
What are the key properties of 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide?
3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide has a molecular weight of 297.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)oxan-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66049734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).