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

C9H17BrO2S — CID 83191365

IUPAC3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane
SMILESCOCCOCCC1CSCC1Br
InChIInChI=1S/C9H17BrO2S/c1-11-4-5-12-3-2-8-6-13-7-9(8)10/h8-9H,2-7H2,1H3
InChIKeyZHKGJGZTBPOBFA-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.17
Rot. Bonds6

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

3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane (PubChem CID 83191365) has the molecular formula C9H17BrO2S and a molecular weight of 269.20 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane
PubChem CID83191365
Molecular FormulaC9H17BrO2S
Molecular Weight269.20 g/mol
Exact Mass268.01
IUPAC Name3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane
SMILESCOCCOCCC1CSCC1Br
InChIInChI=1S/C9H17BrO2S/c1-11-4-5-12-3-2-8-6-13-7-9(8)10/h8-9H,2-7H2,1H3
InChIKeyZHKGJGZTBPOBFA-UHFFFAOYSA-N
XLogP2.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.17
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-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane (CID 83191365) is 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane is COCCOCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane?
The InChIKey is ZHKGJGZTBPOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2S/c1-11-4-5-12-3-2-8-6-13-7-9(8)10/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane?
3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane has a molecular weight of 269.20 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane is sourced from PubChem (CID 83191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).