2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine

C9H18FNOS — CID 18439648

IUPAC2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine
SMILESCCOC(SCC)C1CC(F)CN1
InChIInChI=1S/C9H18FNOS/c1-3-12-9(13-4-2)8-5-7(10)6-11-8/h7-9,11H,3-6H2,1-2H3
InChIKeyLJXFOIPVMDMNTD-UHFFFAOYSA-N
MW207.31 g/mol
LogP1.80
Rot. Bonds5

About 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine

2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine (PubChem CID 18439648) has the molecular formula C9H18FNOS and a molecular weight of 207.31 g/mol. Its IUPAC name is 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine.

Molecular Properties

Compound Name2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine
PubChem CID18439648
Molecular FormulaC9H18FNOS
Molecular Weight207.31 g/mol
Exact Mass207.11
IUPAC Name2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine
SMILESCCOC(SCC)C1CC(F)CN1
InChIInChI=1S/C9H18FNOS/c1-3-12-9(13-4-2)8-5-7(10)6-11-8/h7-9,11H,3-6H2,1-2H3
InChIKeyLJXFOIPVMDMNTD-UHFFFAOYSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine?
The IUPAC name of 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine (CID 18439648) is 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine.
What is the SMILES notation for 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine?
The canonical SMILES for 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine is CCOC(SCC)C1CC(F)CN1.
What is the InChIKey of 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine?
The InChIKey is LJXFOIPVMDMNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNOS/c1-3-12-9(13-4-2)8-5-7(10)6-11-8/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine?
2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine has a molecular weight of 207.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(ethylsulfanyl)methyl]-4-fluoropyrrolidine is sourced from PubChem (CID 18439648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).