ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C12H11F3N2O2S — CID 56691280

IUPACethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-3-19-10(18)6-20-11-8(5-16)7(2)4-9(17-11)12(13,14)15/h4H,3,6H2,1-2H3
InChIKeyWZMZBXVFPNXXKZ-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 56691280) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID56691280
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Nameethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-3-19-10(18)6-20-11-8(5-16)7(2)4-9(17-11)12(13,14)15/h4H,3,6H2,1-2H3
InChIKeyWZMZBXVFPNXXKZ-UHFFFAOYSA-N
XLogP2.94
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 56691280) is ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is WZMZBXVFPNXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-3-19-10(18)6-20-11-8(5-16)7(2)4-9(17-11)12(13,14)15/h4H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 304.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 56691280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).