2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine

C14H20FNOS — CID 18355469

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine
SMILESCOc1ccc(SCCC2CCCN2C)cc1F
InChIInChI=1S/C14H20FNOS/c1-16-8-3-4-11(16)7-9-18-12-5-6-14(17-2)13(15)10-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyNQENSUAZSYGPOS-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine

2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine (PubChem CID 18355469) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine
PubChem CID18355469
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine
SMILESCOc1ccc(SCCC2CCCN2C)cc1F
InChIInChI=1S/C14H20FNOS/c1-16-8-3-4-11(16)7-9-18-12-5-6-14(17-2)13(15)10-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyNQENSUAZSYGPOS-UHFFFAOYSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine (CID 18355469) is 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine is COc1ccc(SCCC2CCCN2C)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine?
The InChIKey is NQENSUAZSYGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-16-8-3-4-11(16)7-9-18-12-5-6-14(17-2)13(15)10-12/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine?
2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine has a molecular weight of 269.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)sulfanylethyl]-1-methylpyrrolidine is sourced from PubChem (CID 18355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).