methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate

C11H11F3O3S — CID 66959164

IUPACmethyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(SC)c1OC
InChIInChI=1S/C11H11F3O3S/c1-16-8-6(10(15)17-2)4-5-7(9(8)18-3)11(12,13)14/h4-5H,1-3H3
InChIKeyBCGWCDYXXVAANY-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.22
Rot. Bonds3

About methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate

methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (PubChem CID 66959164) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
PubChem CID66959164
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Namemethyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(SC)c1OC
InChIInChI=1S/C11H11F3O3S/c1-16-8-6(10(15)17-2)4-5-7(9(8)18-3)11(12,13)14/h4-5H,1-3H3
InChIKeyBCGWCDYXXVAANY-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate (CID 66959164) is methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(SC)c1OC.
What is the InChIKey of methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
The InChIKey is BCGWCDYXXVAANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-16-8-6(10(15)17-2)4-5-7(9(8)18-3)11(12,13)14/h4-5H,1-3H3.
What are the key properties of methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate?
methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate has a molecular weight of 280.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 66959164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).