ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate

C13H12F3NO2S — CID 134633419

IUPACethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C)c1SC(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-3-19-11(18)6-9-4-5-10(7-17)8(2)12(9)20-13(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyVQJRKEOWWORVHL-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.58
Rot. Bonds4

About ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134633419) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134633419
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(C)c1SC(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-3-19-11(18)6-9-4-5-10(7-17)8(2)12(9)20-13(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyVQJRKEOWWORVHL-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653902
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633014
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate (CID 134633419) is ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(C)c1SC(F)(F)F.
What is the InChIKey of ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is VQJRKEOWWORVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-3-19-11(18)6-9-4-5-10(7-17)8(2)12(9)20-13(14,15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 303.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134633419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).