1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione

C6H8FNO2S — CID 139393627

IUPAC1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CF)C1=O
InChIInChI=1S/C6H8FNO2S/c1-11-4-2-5(9)8(3-7)6(4)10/h4H,2-3H2,1H3
InChIKeyUXSFOFURYVNXCY-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.40
Rot. Bonds2

About 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione

1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 139393627) has the molecular formula C6H8FNO2S and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID139393627
Molecular FormulaC6H8FNO2S
Molecular Weight177.20 g/mol
Exact Mass177.03
IUPAC Name1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CF)C1=O
InChIInChI=1S/C6H8FNO2S/c1-11-4-2-5(9)8(3-7)6(4)10/h4H,2-3H2,1H3
InChIKeyUXSFOFURYVNXCY-UHFFFAOYSA-N
XLogP0.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 139393627) is 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(CF)C1=O.
What is the InChIKey of 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is UXSFOFURYVNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO2S/c1-11-4-2-5(9)8(3-7)6(4)10/h4H,2-3H2,1H3.
What are the key properties of 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 177.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 139393627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).