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

C11H9F3N2O2S — CID 912953

IUPACmethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H9F3N2O2S/c1-6-3-8(11(12,13)14)7(4-15)10(16-6)19-5-9(17)18-2/h3H,5H2,1-2H3
InChIKeySZECXZKXICBCHV-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.55
Rot. Bonds3

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

methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 912953) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID912953
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Namemethyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H9F3N2O2S/c1-6-3-8(11(12,13)14)7(4-15)10(16-6)19-5-9(17)18-2/h3H,5H2,1-2H3
InChIKeySZECXZKXICBCHV-UHFFFAOYSA-N
XLogP2.55
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 912953) is methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is SZECXZKXICBCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-6-3-8(11(12,13)14)7(4-15)10(16-6)19-5-9(17)18-2/h3H,5H2,1-2H3.
What are the key properties of methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 290.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 912953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).