(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine

C7H14FNOS — CID 146652116

IUPAC(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
SMILESCSOC[C@@H]1CC(F)CN1C
InChIInChI=1S/C7H14FNOS/c1-9-4-6(8)3-7(9)5-10-11-2/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyMSDZTQJGXZPLSO-MLWJPKLSSA-N
MW179.26 g/mol
LogP1.32
Rot. Bonds3

About (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine

(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine (PubChem CID 146652116) has the molecular formula C7H14FNOS and a molecular weight of 179.26 g/mol. Its IUPAC name is (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
PubChem CID146652116
Molecular FormulaC7H14FNOS
Molecular Weight179.26 g/mol
Exact Mass179.08
IUPAC Name(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
SMILESCSOC[C@@H]1CC(F)CN1C
InChIInChI=1S/C7H14FNOS/c1-9-4-6(8)3-7(9)5-10-11-2/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyMSDZTQJGXZPLSO-MLWJPKLSSA-N
XLogP1.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine?
The IUPAC name of (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine (CID 146652116) is (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine?
The canonical SMILES for (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine is CSOC[C@@H]1CC(F)CN1C.
What is the InChIKey of (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine?
The InChIKey is MSDZTQJGXZPLSO-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H14FNOS/c1-9-4-6(8)3-7(9)5-10-11-2/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine?
(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine has a molecular weight of 179.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine is sourced from PubChem (CID 146652116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).