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

C13H13F3N2O2S — CID 973704

IUPACethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C13H13F3N2O2S/c1-3-20-11(19)4-5-21-12-9(7-17)10(13(14,15)16)6-8(2)18-12/h6H,3-5H2,1-2H3
InChIKeyOKYCGSKDMSTATQ-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 973704) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID973704
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Nameethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C13H13F3N2O2S/c1-3-20-11(19)4-5-21-12-9(7-17)10(13(14,15)16)6-8(2)18-12/h6H,3-5H2,1-2H3
InChIKeyOKYCGSKDMSTATQ-UHFFFAOYSA-N
XLogP3.33
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 973704) is ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is OKYCGSKDMSTATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-3-20-11(19)4-5-21-12-9(7-17)10(13(14,15)16)6-8(2)18-12/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 318.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 973704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).