1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine

C13H18FNOS — CID 114059014

IUPAC1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(F)c1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)11-3-2-4-12(14)13(11)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3
InChIKeyWGSJHJFXKLUXJD-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.12
Rot. Bonds3

About 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine

1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 114059014) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID114059014
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cccc(F)c1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)11-3-2-4-12(14)13(11)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3
InChIKeyWGSJHJFXKLUXJD-UHFFFAOYSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 114059014) is 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine is CC(N)c1cccc(F)c1SC1CCOCC1.
What is the InChIKey of 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is WGSJHJFXKLUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15)11-3-2-4-12(14)13(11)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3.
What are the key properties of 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 114059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).