ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate

C10H11F2NO2S — CID 138662899

IUPACethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ncccc1SC
InChIInChI=1S/C10H11F2NO2S/c1-3-15-9(14)10(11,12)8-7(16-2)5-4-6-13-8/h4-6H,3H2,1-2H3
InChIKeyHWIRVCFVPJDQTB-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate

ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate (PubChem CID 138662899) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate
PubChem CID138662899
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Nameethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate
SMILESCCOC(=O)C(F)(F)c1ncccc1SC
InChIInChI=1S/C10H11F2NO2S/c1-3-15-9(14)10(11,12)8-7(16-2)5-4-6-13-8/h4-6H,3H2,1-2H3
InChIKeyHWIRVCFVPJDQTB-UHFFFAOYSA-N
XLogP2.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate (CID 138662899) is ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate is CCOC(=O)C(F)(F)c1ncccc1SC.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate?
The InChIKey is HWIRVCFVPJDQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-3-15-9(14)10(11,12)8-7(16-2)5-4-6-13-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate?
ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate has a molecular weight of 247.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-methylsulfanyl-2-pyridinyl)acetate is sourced from PubChem (CID 138662899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).