3-bromo-4-(2-methoxyethyl)thiolane

C7H13BrOS — CID 83191563

IUPAC3-bromo-4-(2-methoxyethyl)thiolane
SMILESCOCCC1CSCC1Br
InChIInChI=1S/C7H13BrOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyZMECJZGUYKNNIC-UHFFFAOYSA-N
MW225.15 g/mol
LogP2.15
Rot. Bonds3

About 3-bromo-4-(2-methoxyethyl)thiolane

3-bromo-4-(2-methoxyethyl)thiolane (PubChem CID 83191563) has the molecular formula C7H13BrOS and a molecular weight of 225.15 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethyl)thiolane
PubChem CID83191563
Molecular FormulaC7H13BrOS
Molecular Weight225.15 g/mol
Exact Mass223.99
IUPAC Name3-bromo-4-(2-methoxyethyl)thiolane
SMILESCOCCC1CSCC1Br
InChIInChI=1S/C7H13BrOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3
InChIKeyZMECJZGUYKNNIC-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-methoxyethyl)thiolane 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-bromo-4-(2-methoxyethyl)thiolane?
The IUPAC name of 3-bromo-4-(2-methoxyethyl)thiolane (CID 83191563) is 3-bromo-4-(2-methoxyethyl)thiolane.
What is the SMILES notation for 3-bromo-4-(2-methoxyethyl)thiolane?
The canonical SMILES for 3-bromo-4-(2-methoxyethyl)thiolane is COCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethyl)thiolane?
The InChIKey is ZMECJZGUYKNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrOS/c1-9-3-2-6-4-10-5-7(6)8/h6-7H,2-5H2,1H3.
What are the key properties of 3-bromo-4-(2-methoxyethyl)thiolane?
3-bromo-4-(2-methoxyethyl)thiolane has a molecular weight of 225.15 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethyl)thiolane is sourced from PubChem (CID 83191563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).