3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane

C11H21BrO3S — CID 104565978

IUPAC3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane
SMILESCOCCOCCOCCC1CSCC1Br
InChIInChI=1S/C11H21BrO3S/c1-13-4-5-15-7-6-14-3-2-10-8-16-9-11(10)12/h10-11H,2-9H2,1H3
InChIKeyXZCKCJKVKPOSRU-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.18
Rot. Bonds9

About 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane

3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane (PubChem CID 104565978) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane
PubChem CID104565978
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane
SMILESCOCCOCCOCCC1CSCC1Br
InChIInChI=1S/C11H21BrO3S/c1-13-4-5-15-7-6-14-3-2-10-8-16-9-11(10)12/h10-11H,2-9H2,1H3
InChIKeyXZCKCJKVKPOSRU-UHFFFAOYSA-N
XLogP2.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.18
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-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane (CID 104565978) is 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane is COCCOCCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane?
The InChIKey is XZCKCJKVKPOSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-13-4-5-15-7-6-14-3-2-10-8-16-9-11(10)12/h10-11H,2-9H2,1H3.
What are the key properties of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane?
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane has a molecular weight of 313.26 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiolane is sourced from PubChem (CID 104565978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).