(1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine

C13H18FNOS — CID 55183182

IUPAC(1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)13-11(14)3-2-4-12(13)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3/t9-/m1/s1
InChIKeyVBNYXIIPKYSRJT-SECBINFHSA-N
MW255.36 g/mol
LogP3.12
Rot. Bonds3

About (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine

(1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 55183182) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID55183182
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name(1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESC[C@@H](N)c1c(F)cccc1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)13-11(14)3-2-4-12(13)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3/t9-/m1/s1
InChIKeyVBNYXIIPKYSRJT-SECBINFHSA-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 (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 55183182) is (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine is C[C@@H](N)c1c(F)cccc1SC1CCOCC1.
What is the InChIKey of (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is VBNYXIIPKYSRJT-SECBINFHSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15)13-11(14)3-2-4-12(13)17-10-5-7-16-8-6-10/h2-4,9-10H,5-8,15H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine?
(1R)-1-[2-fluoro-6-(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 (1R)-1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 55183182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).