3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane

C9H14BrF3OS — CID 83190748

IUPAC3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane
SMILESFC(F)(F)COCCCC1CSCC1Br
InChIInChI=1S/C9H14BrF3OS/c10-8-5-15-4-7(8)2-1-3-14-6-9(11,12)13/h7-8H,1-6H2
InChIKeyZYMBHVPYIWXNPK-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.47
Rot. Bonds5

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

3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane (PubChem CID 83190748) has the molecular formula C9H14BrF3OS and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane
PubChem CID83190748
Molecular FormulaC9H14BrF3OS
Molecular Weight307.18 g/mol
Exact Mass305.99
IUPAC Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane
SMILESFC(F)(F)COCCCC1CSCC1Br
InChIInChI=1S/C9H14BrF3OS/c10-8-5-15-4-7(8)2-1-3-14-6-9(11,12)13/h7-8H,1-6H2
InChIKeyZYMBHVPYIWXNPK-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]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-[3-(2,2,2-trifluoroethoxy)propyl]thiolane?
The IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane (CID 83190748) is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane.
What is the SMILES notation for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane?
The canonical SMILES for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane is FC(F)(F)COCCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane?
The InChIKey is ZYMBHVPYIWXNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3OS/c10-8-5-15-4-7(8)2-1-3-14-6-9(11,12)13/h7-8H,1-6H2.
What are the key properties of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane?
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane has a molecular weight of 307.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propyl]thiolane is sourced from PubChem (CID 83190748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).