ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate

C13H12F3NO2S — CID 134644635

IUPACethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)c(CC)cc1C#N
InChIInChI=1S/C13H12F3NO2S/c1-3-8-5-9(7-17)10(12(18)19-4-2)6-11(8)20-13(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyTTXAGDCEMOSDTF-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134644635) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134644635
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)c(CC)cc1C#N
InChIInChI=1S/C13H12F3NO2S/c1-3-8-5-9(7-17)10(12(18)19-4-2)6-11(8)20-13(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyTTXAGDCEMOSDTF-UHFFFAOYSA-N
XLogP3.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118851295
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate (CID 134644635) is ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cc(SC(F)(F)F)c(CC)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is TTXAGDCEMOSDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-3-8-5-9(7-17)10(12(18)19-4-2)6-11(8)20-13(14,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 303.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).