1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol

C9H16FNOS — CID 166984372

IUPAC1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol
SMILESCC(S)OCC1C/C(=C/F)CN1C
InChIInChI=1S/C9H16FNOS/c1-7(13)12-6-9-3-8(4-10)5-11(9)2/h4,7,9,13H,3,5-6H2,1-2H3/b8-4-
InChIKeyWFLQOVAUCMZLHV-YWEYNIOJSA-N
MW205.30 g/mol
LogP1.84
Rot. Bonds3

About 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol

1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol (PubChem CID 166984372) has the molecular formula C9H16FNOS and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol.

Molecular Properties

Compound Name1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol
PubChem CID166984372
Molecular FormulaC9H16FNOS
Molecular Weight205.30 g/mol
Exact Mass205.09
IUPAC Name1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol
SMILESCC(S)OCC1C/C(=C/F)CN1C
InChIInChI=1S/C9H16FNOS/c1-7(13)12-6-9-3-8(4-10)5-11(9)2/h4,7,9,13H,3,5-6H2,1-2H3/b8-4-
InChIKeyWFLQOVAUCMZLHV-YWEYNIOJSA-N
XLogP1.84
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol?
The IUPAC name of 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol (CID 166984372) is 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol.
What is the SMILES notation for 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol?
The canonical SMILES for 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol is CC(S)OCC1C/C(=C/F)CN1C.
What is the InChIKey of 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol?
The InChIKey is WFLQOVAUCMZLHV-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H16FNOS/c1-7(13)12-6-9-3-8(4-10)5-11(9)2/h4,7,9,13H,3,5-6H2,1-2H3/b8-4-.
What are the key properties of 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol?
1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol has a molecular weight of 205.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4Z)-4-(fluoromethylidene)-1-methylpyrrolidin-2-yl]methoxy]ethanethiol is sourced from PubChem (CID 166984372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).