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

C12H11F3N2O2S — CID 79877524

IUPACmethyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-7(5-10(18)19-2)20-11-8(6-16)3-4-9(17-11)12(13,14)15/h3-4,7H,5H2,1-2H3
InChIKeyXSBLALJKUMAQRQ-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.02
Rot. Bonds4

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

methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (PubChem CID 79877524) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
PubChem CID79877524
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Namemethyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-7(5-10(18)19-2)20-11-8(6-16)3-4-9(17-11)12(13,14)15/h3-4,7H,5H2,1-2H3
InChIKeyXSBLALJKUMAQRQ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The IUPAC name of methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (CID 79877524) is methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The canonical SMILES for methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate is COC(=O)CC(C)Sc1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The InChIKey is XSBLALJKUMAQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-7(5-10(18)19-2)20-11-8(6-16)3-4-9(17-11)12(13,14)15/h3-4,7H,5H2,1-2H3.
What are the key properties of methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate has a molecular weight of 304.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate is sourced from PubChem (CID 79877524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).