1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone

C7H12FNOS — CID 155738131

IUPAC1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(F)C1
InChIInChI=1S/C7H12FNOS/c1-11-5-7(10)9-3-2-6(8)4-9/h6H,2-5H2,1H3
InChIKeyZAIGYLDDWSSJLE-UHFFFAOYSA-N
MW177.24 g/mol
LogP0.92
Rot. Bonds2

About 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone

1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone (PubChem CID 155738131) has the molecular formula C7H12FNOS and a molecular weight of 177.24 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone
PubChem CID155738131
Molecular FormulaC7H12FNOS
Molecular Weight177.24 g/mol
Exact Mass177.06
IUPAC Name1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(F)C1
InChIInChI=1S/C7H12FNOS/c1-11-5-7(10)9-3-2-6(8)4-9/h6H,2-5H2,1H3
InChIKeyZAIGYLDDWSSJLE-UHFFFAOYSA-N
XLogP0.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone (CID 155738131) is 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CCC(F)C1.
What is the InChIKey of 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is ZAIGYLDDWSSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNOS/c1-11-5-7(10)9-3-2-6(8)4-9/h6H,2-5H2,1H3.
What are the key properties of 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone?
1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 177.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropyrrolidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 155738131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).