2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid

C6H6F2N2O2S — CID 165466466

IUPAC2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(F)(F)CSc1ncc[nH]1
InChIInChI=1S/C6H6F2N2O2S/c7-6(8,4(11)12)3-13-5-9-1-2-10-5/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyUQPRMCFRNINXJG-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.22
Rot. Bonds4

About 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid

2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid (PubChem CID 165466466) has the molecular formula C6H6F2N2O2S and a molecular weight of 208.19 g/mol. Its IUPAC name is 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
PubChem CID165466466
Molecular FormulaC6H6F2N2O2S
Molecular Weight208.19 g/mol
Exact Mass208.01
IUPAC Name2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(F)(F)CSc1ncc[nH]1
InChIInChI=1S/C6H6F2N2O2S/c7-6(8,4(11)12)3-13-5-9-1-2-10-5/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyUQPRMCFRNINXJG-UHFFFAOYSA-N
XLogP1.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid (CID 165466466) is 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid is O=C(O)C(F)(F)CSc1ncc[nH]1.
What is the InChIKey of 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is UQPRMCFRNINXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2S/c7-6(8,4(11)12)3-13-5-9-1-2-10-5/h1-2H,3H2,(H,9,10)(H,11,12).
What are the key properties of 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 208.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 165466466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).