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

C13H15FO2S — CID 107135918

IUPAC2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCCOC1
InChIInChI=1S/C13H15FO2S/c14-11-4-1-5-12(7-11)17-9-13(15)10-3-2-6-16-8-10/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyRNYXHBUUMYKQRP-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.91
Rot. Bonds4

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

2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone (PubChem CID 107135918) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
PubChem CID107135918
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone
SMILESO=C(CSc1cccc(F)c1)C1CCCOC1
InChIInChI=1S/C13H15FO2S/c14-11-4-1-5-12(7-11)17-9-13(15)10-3-2-6-16-8-10/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyRNYXHBUUMYKQRP-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-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone (CID 107135918) is 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone is O=C(CSc1cccc(F)c1)C1CCCOC1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
The InChIKey is RNYXHBUUMYKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-4-1-5-12(7-11)17-9-13(15)10-3-2-6-16-8-10/h1,4-5,7,10H,2-3,6,8-9H2.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone?
2-(3-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-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethanone is sourced from PubChem (CID 107135918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).