ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate

C13H12F3NO2S — CID 134633014

IUPACethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1C
InChIInChI=1S/C13H12F3NO2S/c1-3-19-12(18)6-9-4-11(20-13(14,15)16)5-10(7-17)8(9)2/h4-5H,3,6H2,1-2H3
InChIKeyYBJVHYOXLZBQEA-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.58
Rot. Bonds4

About ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134633014) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134633014
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1C
InChIInChI=1S/C13H12F3NO2S/c1-3-19-12(18)6-9-4-11(20-13(14,15)16)5-10(7-17)8(9)2/h4-5H,3,6H2,1-2H3
InChIKeyYBJVHYOXLZBQEA-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-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-[3-cyano-2-nitro-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655305
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134643335
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate (CID 134633014) is ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1C.
What is the InChIKey of ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is YBJVHYOXLZBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-3-19-12(18)6-9-4-11(20-13(14,15)16)5-10(7-17)8(9)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[3-cyano-2-methyl-5-(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-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134633014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).