1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone

C12H14FOS+ — CID 59015604

IUPAC1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1cccc(F)c1
InChIInChI=1S/C12H14FOS/c13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2/q+1
InChIKeyRTNUDACWOMBIRZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.42
Rot. Bonds3

About 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone

1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 59015604) has the molecular formula C12H14FOS+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID59015604
Molecular FormulaC12H14FOS+
Molecular Weight225.31 g/mol
Exact Mass225.07
IUPAC Name1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1cccc(F)c1
InChIInChI=1S/C12H14FOS/c13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2/q+1
InChIKeyRTNUDACWOMBIRZ-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 59015604) is 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is RTNUDACWOMBIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FOS/c13-11-5-3-4-10(8-11)12(14)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2/q+1.
What are the key properties of 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 225.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 59015604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).