3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane

C11H11F3OS — CID 10490762

IUPAC3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane
SMILESFC(F)(F)c1ccccc1C1COCCS1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)9-4-2-1-3-8(9)10-7-15-5-6-16-10/h1-4,10H,5-7H2
InChIKeyPGUOBUPAZSZHIZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.51
Rot. Bonds1

About 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane

3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane (PubChem CID 10490762) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane
PubChem CID10490762
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane
SMILESFC(F)(F)c1ccccc1C1COCCS1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)9-4-2-1-3-8(9)10-7-15-5-6-16-10/h1-4,10H,5-7H2
InChIKeyPGUOBUPAZSZHIZ-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane 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-[2-(trifluoromethyl)phenyl]-1,4-oxathiane?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane (CID 10490762) is 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane is FC(F)(F)c1ccccc1C1COCCS1.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane?
The InChIKey is PGUOBUPAZSZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c12-11(13,14)9-4-2-1-3-8(9)10-7-15-5-6-16-10/h1-4,10H,5-7H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane?
3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane has a molecular weight of 248.27 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]-1,4-oxathiane is sourced from PubChem (CID 10490762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).