2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium

C7H12F2NO2S+ — CID 143803298

IUPAC2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium
SMILESCC(C)([SH+]N1CC(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)/p+1
InChIKeyGPSFCXTUELFYNT-UHFFFAOYSA-O
MW212.24 g/mol
LogP0.53
Rot. Bonds3

About 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium

2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium (PubChem CID 143803298) has the molecular formula C7H12F2NO2S+ and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium.

Molecular Properties

Compound Name2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium
PubChem CID143803298
Molecular FormulaC7H12F2NO2S+
Molecular Weight212.24 g/mol
Exact Mass212.06
IUPAC Name2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium
SMILESCC(C)([SH+]N1CC(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)/p+1
InChIKeyGPSFCXTUELFYNT-UHFFFAOYSA-O
XLogP0.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Difluoroazetidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634268
2-(3,3-Difluoroazetidin-1-yl)sulfanyl-2-methylpropanoic acid
CID 143803299

Frequently Asked Questions

What is the IUPAC name of 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium?
The IUPAC name of 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium (CID 143803298) is 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium.
What is the SMILES notation for 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium?
The canonical SMILES for 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium is CC(C)([SH+]N1CC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium?
The InChIKey is GPSFCXTUELFYNT-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium?
2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium has a molecular weight of 212.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropan-2-yl-(3,3-difluoroazetidin-1-yl)sulfanium is sourced from PubChem (CID 143803298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).