3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine

C13H20FNOS — CID 55024127

IUPAC3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCOCCCNCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-2-16-10-5-8-15-9-11-17-13-7-4-3-6-12(13)14/h3-4,6-7,15H,2,5,8-11H2,1H3
InChIKeyOENHTZVXEJMNSZ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.93
Rot. Bonds9

About 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine

3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine (PubChem CID 55024127) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
PubChem CID55024127
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCOCCCNCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-2-16-10-5-8-15-9-11-17-13-7-4-3-6-12(13)14/h3-4,6-7,15H,2,5,8-11H2,1H3
InChIKeyOENHTZVXEJMNSZ-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.93
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 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine (CID 55024127) is 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine is CCOCCCNCCSc1ccccc1F.
What is the InChIKey of 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
The InChIKey is OENHTZVXEJMNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-2-16-10-5-8-15-9-11-17-13-7-4-3-6-12(13)14/h3-4,6-7,15H,2,5,8-11H2,1H3.
What are the key properties of 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine?
3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine has a molecular weight of 257.37 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 55024127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).