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

C10H19BrO2S — CID 103411922

IUPAC3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane
SMILESCOCCOCCCC1CSCC1Br
InChIInChI=1S/C10H19BrO2S/c1-12-5-6-13-4-2-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyADHYFNGUIKTGCT-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.56
Rot. Bonds7

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

3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane (PubChem CID 103411922) has the molecular formula C10H19BrO2S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane
PubChem CID103411922
Molecular FormulaC10H19BrO2S
Molecular Weight283.23 g/mol
Exact Mass282.03
IUPAC Name3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane
SMILESCOCCOCCCC1CSCC1Br
InChIInChI=1S/C10H19BrO2S/c1-12-5-6-13-4-2-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3
InChIKeyADHYFNGUIKTGCT-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.56
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-[3-(2-methoxyethoxy)propyl]thiolane?
The IUPAC name of 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane (CID 103411922) is 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane.
What is the SMILES notation for 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane?
The canonical SMILES for 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane is COCCOCCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane?
The InChIKey is ADHYFNGUIKTGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2S/c1-12-5-6-13-4-2-3-9-7-14-8-10(9)11/h9-10H,2-8H2,1H3.
What are the key properties of 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane?
3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane has a molecular weight of 283.23 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-methoxyethoxy)propyl]thiolane is sourced from PubChem (CID 103411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).