3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine

C7H14FNOS — CID 130400176

IUPAC3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine
SMILESCSOCCN1CCC(F)C1
InChIInChI=1S/C7H14FNOS/c1-11-10-5-4-9-3-2-7(8)6-9/h7H,2-6H2,1H3
InChIKeyYTNLQCNUJOCOIJ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.32
Rot. Bonds4

About 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine

3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine (PubChem CID 130400176) has the molecular formula C7H14FNOS and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine
PubChem CID130400176
Molecular FormulaC7H14FNOS
Molecular Weight179.26 g/mol
Exact Mass179.08
IUPAC Name3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine
SMILESCSOCCN1CCC(F)C1
InChIInChI=1S/C7H14FNOS/c1-11-10-5-4-9-3-2-7(8)6-9/h7H,2-6H2,1H3
InChIKeyYTNLQCNUJOCOIJ-UHFFFAOYSA-N
XLogP1.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine?
The IUPAC name of 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine (CID 130400176) is 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine.
What is the SMILES notation for 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine?
The canonical SMILES for 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine is CSOCCN1CCC(F)C1.
What is the InChIKey of 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine?
The InChIKey is YTNLQCNUJOCOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNOS/c1-11-10-5-4-9-3-2-7(8)6-9/h7H,2-6H2,1H3.
What are the key properties of 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine?
3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine has a molecular weight of 179.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine is sourced from PubChem (CID 130400176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).