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

C13H18FNOS — CID 55261558

IUPAC2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C13H18FNOS/c14-12-9-10(3-6-15)1-2-13(12)17-11-4-7-16-8-5-11/h1-2,9,11H,3-8,15H2
InChIKeySHPJBMZYTWEWRL-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.60
Rot. Bonds4

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

2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 55261558) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID55261558
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C13H18FNOS/c14-12-9-10(3-6-15)1-2-13(12)17-11-4-7-16-8-5-11/h1-2,9,11H,3-8,15H2
InChIKeySHPJBMZYTWEWRL-UHFFFAOYSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 55261558) is 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is NCCc1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is SHPJBMZYTWEWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c14-12-9-10(3-6-15)1-2-13(12)17-11-4-7-16-8-5-11/h1-2,9,11H,3-8,15H2.
What are the key properties of 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 55261558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).