2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid

C6H6F2N2O2S — CID 81218076

IUPAC2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
SMILESCn1cc(SC(F)(F)C(=O)O)cn1
InChIInChI=1S/C6H6F2N2O2S/c1-10-3-4(2-9-10)13-6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKeyMGEHJXHEUGWVOR-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.19
Rot. Bonds3

About 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid

2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid (PubChem CID 81218076) has the molecular formula C6H6F2N2O2S and a molecular weight of 208.19 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
PubChem CID81218076
Molecular FormulaC6H6F2N2O2S
Molecular Weight208.19 g/mol
Exact Mass208.01
IUPAC Name2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid
SMILESCn1cc(SC(F)(F)C(=O)O)cn1
InChIInChI=1S/C6H6F2N2O2S/c1-10-3-4(2-9-10)13-6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKeyMGEHJXHEUGWVOR-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid (CID 81218076) is 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid is Cn1cc(SC(F)(F)C(=O)O)cn1.
What is the InChIKey of 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
The InChIKey is MGEHJXHEUGWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2S/c1-10-3-4(2-9-10)13-6(7,8)5(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid?
2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid has a molecular weight of 208.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetic acid is sourced from PubChem (CID 81218076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).