3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide

C11H21BrO4S — CID 66049297

IUPAC3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCOCCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO4S/c1-15-5-6-16-4-2-10(8-12)11-3-7-17(13,14)9-11/h10-11H,2-9H2,1H3
InChIKeyHNGMUQUDKPGFGO-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.49
Rot. Bonds8

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

3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 66049297) has the molecular formula C11H21BrO4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide
PubChem CID66049297
Molecular FormulaC11H21BrO4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCOCCOCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21BrO4S/c1-15-5-6-16-4-2-10(8-12)11-3-7-17(13,14)9-11/h10-11H,2-9H2,1H3
InChIKeyHNGMUQUDKPGFGO-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide (CID 66049297) is 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide is COCCOCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HNGMUQUDKPGFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO4S/c1-15-5-6-16-4-2-10(8-12)11-3-7-17(13,14)9-11/h10-11H,2-9H2,1H3.
What are the key properties of 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 329.26 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-4-(2-methoxyethoxy)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66049297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).