3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide

C11H20Br2O3S — CID 79452929

IUPAC3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide
SMILESCCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Br2O3S/c1-2-16-5-4-11(8-12,9-13)10-3-6-17(14,15)7-10/h10H,2-9H2,1H3
InChIKeyAXUGWPOQODRUTD-UHFFFAOYSA-N
MW392.15 g/mol
LogP2.62
Rot. Bonds7

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

3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide (PubChem CID 79452929) has the molecular formula C11H20Br2O3S and a molecular weight of 392.15 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide
PubChem CID79452929
Molecular FormulaC11H20Br2O3S
Molecular Weight392.15 g/mol
Exact Mass389.95
IUPAC Name3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide
SMILESCCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Br2O3S/c1-2-16-5-4-11(8-12,9-13)10-3-6-17(14,15)7-10/h10H,2-9H2,1H3
InChIKeyAXUGWPOQODRUTD-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide (CID 79452929) is 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide is CCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide?
The InChIKey is AXUGWPOQODRUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Br2O3S/c1-2-16-5-4-11(8-12,9-13)10-3-6-17(14,15)7-10/h10H,2-9H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide has a molecular weight of 392.15 g/mol, XLogP of 2.62, 7 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-ethoxybutan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).