2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid

C7H11F2NO2S — CID 143803299

IUPAC2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SN1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C7H11F2NO2S/c1-6(2,5(11)12)13-10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12)
InChIKeyGPSFCXTUELFYNT-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.45
Rot. Bonds3

About 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid

2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 143803299) has the molecular formula C7H11F2NO2S and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid
PubChem CID143803299
Molecular FormulaC7H11F2NO2S
Molecular Weight211.23 g/mol
Exact Mass211.05
IUPAC Name2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SN1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C7H11F2NO2S/c1-6(2,5(11)12)13-10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12)
InChIKeyGPSFCXTUELFYNT-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,3-Difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634268
2-Carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium
CID 143803298

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid (CID 143803299) is 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid is CC(C)(SN1CC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is GPSFCXTUELFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2S/c1-6(2,5(11)12)13-10-3-7(8,9)4-10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid?
2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 211.23 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 143803299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).