2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride

C7H18F3NOS — CID 173284091

IUPAC2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride
SMILESCOC(C)C1CCCN1S.F.F.F
InChIInChI=1S/C7H15NOS.3FH/c1-6(9-2)7-4-3-5-8(7)10;;;/h6-7,10H,3-5H2,1-2H3;3*1H
InChIKeyZAIXPCMKWSGVJU-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.79
Rot. Bonds2

About 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride

2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride (PubChem CID 173284091) has the molecular formula C7H18F3NOS and a molecular weight of 221.29 g/mol. Its IUPAC name is 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride.

Molecular Properties

Compound Name2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride
PubChem CID173284091
Molecular FormulaC7H18F3NOS
Molecular Weight221.29 g/mol
Exact Mass221.11
IUPAC Name2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride
SMILESCOC(C)C1CCCN1S.F.F.F
InChIInChI=1S/C7H15NOS.3FH/c1-6(9-2)7-4-3-5-8(7)10;;;/h6-7,10H,3-5H2,1-2H3;3*1H
InChIKeyZAIXPCMKWSGVJU-UHFFFAOYSA-N
XLogP1.79
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride?
The IUPAC name of 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride (CID 173284091) is 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride.
What is the SMILES notation for 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride?
The canonical SMILES for 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride is COC(C)C1CCCN1S.F.F.F.
What is the InChIKey of 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride?
The InChIKey is ZAIXPCMKWSGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.3FH/c1-6(9-2)7-4-3-5-8(7)10;;;/h6-7,10H,3-5H2,1-2H3;3*1H.
What are the key properties of 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride?
2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride has a molecular weight of 221.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethyl)-1-sulfanylpyrrolidine;trihydrofluoride is sourced from PubChem (CID 173284091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).