2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid

C5H4F2N2O2S — CID 107778995

IUPAC2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)C(F)(F)Sc1ncc[nH]1
InChIInChI=1S/C5H4F2N2O2S/c6-5(7,3(10)11)12-4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)
InChIKeyKJKWRGDZZCMIPT-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.18
Rot. Bonds3

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

2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid (PubChem CID 107778995) has the molecular formula C5H4F2N2O2S and a molecular weight of 194.16 g/mol. Its IUPAC name is 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
PubChem CID107778995
Molecular FormulaC5H4F2N2O2S
Molecular Weight194.16 g/mol
Exact Mass194.00
IUPAC Name2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)C(F)(F)Sc1ncc[nH]1
InChIInChI=1S/C5H4F2N2O2S/c6-5(7,3(10)11)12-4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)
InChIKeyKJKWRGDZZCMIPT-UHFFFAOYSA-N
XLogP1.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid (CID 107778995) is 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid is O=C(O)C(F)(F)Sc1ncc[nH]1.
What is the InChIKey of 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid?
The InChIKey is KJKWRGDZZCMIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2S/c6-5(7,3(10)11)12-4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid?
2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid has a molecular weight of 194.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 107778995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).