1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C7H11F2NOS — CID 168670854

IUPAC1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC(F)F
InChIInChI=1S/C7H11F2NOS/c8-6(9)3-10-2-5(4-12)1-7(10)11/h5-6,12H,1-4H2
InChIKeyNGNKFXMBWVMRFX-UHFFFAOYSA-N
MW195.23 g/mol
LogP1.03
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670854) has the molecular formula C7H11F2NOS and a molecular weight of 195.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670854
Molecular FormulaC7H11F2NOS
Molecular Weight195.23 g/mol
Exact Mass195.05
IUPAC Name1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC(F)F
InChIInChI=1S/C7H11F2NOS/c8-6(9)3-10-2-5(4-12)1-7(10)11/h5-6,12H,1-4H2
InChIKeyNGNKFXMBWVMRFX-UHFFFAOYSA-N
XLogP1.03
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670854) is 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is NGNKFXMBWVMRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NOS/c8-6(9)3-10-2-5(4-12)1-7(10)11/h5-6,12H,1-4H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 195.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).