methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate

C7H8F2N2O2S — CID 129451239

IUPACmethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCOC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C7H8F2N2O2S/c1-11-4-5(3-10-11)14-7(8,9)6(12)13-2/h3-4H,1-2H3
InChIKeyIOXZNPAKMBQCAS-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.28
Rot. Bonds3

About methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate

methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (PubChem CID 129451239) has the molecular formula C7H8F2N2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
PubChem CID129451239
Molecular FormulaC7H8F2N2O2S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Namemethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCOC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C7H8F2N2O2S/c1-11-4-5(3-10-11)14-7(8,9)6(12)13-2/h3-4H,1-2H3
InChIKeyIOXZNPAKMBQCAS-UHFFFAOYSA-N
XLogP1.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (CID 129451239) is methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is COC(=O)C(F)(F)Sc1cnn(C)c1.
What is the InChIKey of methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The InChIKey is IOXZNPAKMBQCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S/c1-11-4-5(3-10-11)14-7(8,9)6(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate has a molecular weight of 222.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 129451239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).