N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine

C13H18FNOS — CID 55180148

IUPACN-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine
SMILESFc1ccccc1SCCNC1CCOCC1
InChIInChI=1S/C13H18FNOS/c14-12-3-1-2-4-13(12)17-10-7-15-11-5-8-16-9-6-11/h1-4,11,15H,5-10H2
InChIKeyOUBOBEJPOVTVSQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine

N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine (PubChem CID 55180148) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine
PubChem CID55180148
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine
SMILESFc1ccccc1SCCNC1CCOCC1
InChIInChI=1S/C13H18FNOS/c14-12-3-1-2-4-13(12)17-10-7-15-11-5-8-16-9-6-11/h1-4,11,15H,5-10H2
InChIKeyOUBOBEJPOVTVSQ-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine?
The IUPAC name of N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine (CID 55180148) is N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine is Fc1ccccc1SCCNC1CCOCC1.
What is the InChIKey of N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine?
The InChIKey is OUBOBEJPOVTVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c14-12-3-1-2-4-13(12)17-10-7-15-11-5-8-16-9-6-11/h1-4,11,15H,5-10H2.
What are the key properties of N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine?
N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine has a molecular weight of 255.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine is sourced from PubChem (CID 55180148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).