2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone

C13H15FO2S — CID 104868367

IUPAC2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)C1CCCOC1
InChIInChI=1S/C13H15FO2S/c14-11-3-5-12(6-4-11)17-9-13(15)10-2-1-7-16-8-10/h3-6,10H,1-2,7-9H2
InChIKeyUQPJWJVEOGMRBN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.91
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone

2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone (PubChem CID 104868367) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
PubChem CID104868367
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)C1CCCOC1
InChIInChI=1S/C13H15FO2S/c14-11-3-5-12(6-4-11)17-9-13(15)10-2-1-7-16-8-10/h3-6,10H,1-2,7-9H2
InChIKeyUQPJWJVEOGMRBN-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone 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 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone (CID 104868367) is 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone is O=C(CSc1ccc(F)cc1)C1CCCOC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The InChIKey is UQPJWJVEOGMRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-3-5-12(6-4-11)17-9-13(15)10-2-1-7-16-8-10/h3-6,10H,1-2,7-9H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone is sourced from PubChem (CID 104868367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).