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

C8H10F2N2O2S — CID 155822437

IUPACethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C8H10F2N2O2S/c1-3-14-7(13)8(9,10)15-6-4-11-12(2)5-6/h4-5H,3H2,1-2H3
InChIKeyRBSBMAKBFKRLRZ-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (PubChem CID 155822437) has the molecular formula C8H10F2N2O2S and a molecular weight of 236.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
PubChem CID155822437
Molecular FormulaC8H10F2N2O2S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Nameethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1cnn(C)c1
InChIInChI=1S/C8H10F2N2O2S/c1-3-14-7(13)8(9,10)15-6-4-11-12(2)5-6/h4-5H,3H2,1-2H3
InChIKeyRBSBMAKBFKRLRZ-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate (CID 155822437) is ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is CCOC(=O)C(F)(F)Sc1cnn(C)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
The InChIKey is RBSBMAKBFKRLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2S/c1-3-14-7(13)8(9,10)15-6-4-11-12(2)5-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate?
ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate has a molecular weight of 236.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 155822437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).