methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate

C11H8F3NO2S — CID 134648191

IUPACmethyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(C)c1C#N
InChIInChI=1S/C11H8F3NO2S/c1-6-8(5-15)7(10(16)17-2)3-4-9(6)18-11(12,13)14/h3-4H,1-2H3
InChIKeyACXTWFDRKXTVEA-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.27
Rot. Bonds2

About methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate

methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134648191) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134648191
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Namemethyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(C)c1C#N
InChIInChI=1S/C11H8F3NO2S/c1-6-8(5-15)7(10(16)17-2)3-4-9(6)18-11(12,13)14/h3-4H,1-2H3
InChIKeyACXTWFDRKXTVEA-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate (CID 134648191) is methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate is COC(=O)c1ccc(SC(F)(F)F)c(C)c1C#N.
What is the InChIKey of methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is ACXTWFDRKXTVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c1-6-8(5-15)7(10(16)17-2)3-4-9(6)18-11(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate?
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 275.25 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).