1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol

C13H16FNOS — CID 177183419

IUPAC1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol
SMILESC=C(O)C1CCN(Sc2cccc(F)c2)CC1
InChIInChI=1S/C13H16FNOS/c1-10(16)11-5-7-15(8-6-11)17-13-4-2-3-12(14)9-13/h2-4,9,11,16H,1,5-8H2
InChIKeyNKSFYUNXOIVXQW-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.62
Rot. Bonds3

About 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol

1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol (PubChem CID 177183419) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol
PubChem CID177183419
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol
SMILESC=C(O)C1CCN(Sc2cccc(F)c2)CC1
InChIInChI=1S/C13H16FNOS/c1-10(16)11-5-7-15(8-6-11)17-13-4-2-3-12(14)9-13/h2-4,9,11,16H,1,5-8H2
InChIKeyNKSFYUNXOIVXQW-UHFFFAOYSA-N
XLogP3.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol?
The IUPAC name of 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol (CID 177183419) is 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol.
What is the SMILES notation for 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol?
The canonical SMILES for 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol is C=C(O)C1CCN(Sc2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol?
The InChIKey is NKSFYUNXOIVXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-10(16)11-5-7-15(8-6-11)17-13-4-2-3-12(14)9-13/h2-4,9,11,16H,1,5-8H2.
What are the key properties of 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol?
1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol has a molecular weight of 253.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)sulfanylpiperidin-4-yl]ethenol is sourced from PubChem (CID 177183419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).