2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid

C7H10F2O3S — CID 107133584

IUPAC2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)C1CCSC1
InChIInChI=1S/C7H10F2O3S/c8-7(9,6(11)12)5(10)4-1-2-13-3-4/h4-5,10H,1-3H2,(H,11,12)
InChIKeyDVAOVBDLSBNXIV-UHFFFAOYSA-N
MW212.22 g/mol
LogP0.82
Rot. Bonds3

About 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid

2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid (PubChem CID 107133584) has the molecular formula C7H10F2O3S and a molecular weight of 212.22 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid
PubChem CID107133584
Molecular FormulaC7H10F2O3S
Molecular Weight212.22 g/mol
Exact Mass212.03
IUPAC Name2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)C1CCSC1
InChIInChI=1S/C7H10F2O3S/c8-7(9,6(11)12)5(10)4-1-2-13-3-4/h4-5,10H,1-3H2,(H,11,12)
InChIKeyDVAOVBDLSBNXIV-UHFFFAOYSA-N
XLogP0.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid 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 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid (CID 107133584) is 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid is O=C(O)C(F)(F)C(O)C1CCSC1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid?
The InChIKey is DVAOVBDLSBNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3S/c8-7(9,6(11)12)5(10)4-1-2-13-3-4/h4-5,10H,1-3H2,(H,11,12).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid has a molecular weight of 212.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 107133584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).