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

C13H15FO2S — CID 66053438

IUPAC2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone
SMILESO=C(CSc1ccccc1F)C1CCOCC1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10H,5-9H2
InChIKeyVERCRCGQXNCINZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.91
Rot. Bonds4

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

2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone (PubChem CID 66053438) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone
PubChem CID66053438
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone
SMILESO=C(CSc1ccccc1F)C1CCOCC1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10H,5-9H2
InChIKeyVERCRCGQXNCINZ-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone (CID 66053438) is 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone is O=C(CSc1ccccc1F)C1CCOCC1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
The InChIKey is VERCRCGQXNCINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-3-1-2-4-13(11)17-9-12(15)10-5-7-16-8-6-10/h1-4,10H,5-9H2.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone?
2-(2-fluorophenyl)sulfanyl-1-(oxan-4-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-(2-fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 66053438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).