methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate

C12H10F3NO2S — CID 134647122

IUPACmethyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCCc1c(C#N)cc(C(=O)OC)cc1SC(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c1-3-9-8(6-16)4-7(11(17)18-2)5-10(9)19-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyOGFGLLYXOPLXTC-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate

methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647122) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134647122
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCCc1c(C#N)cc(C(=O)OC)cc1SC(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c1-3-9-8(6-16)4-7(11(17)18-2)5-10(9)19-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyOGFGLLYXOPLXTC-UHFFFAOYSA-N
XLogP3.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
CID 134646277
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646490
methyl 2-(bromomethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646073
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate (CID 134647122) is methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate is CCc1c(C#N)cc(C(=O)OC)cc1SC(F)(F)F.
What is the InChIKey of methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is OGFGLLYXOPLXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-3-9-8(6-16)4-7(11(17)18-2)5-10(9)19-12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate?
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 289.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).