methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate

C17H15F3O2S — CID 172616143

IUPACmethyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H15F3O2S/c1-11-9-13(16(21)22-2)5-8-15(11)23-10-12-3-6-14(7-4-12)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyLWRKCVZPQFHAOA-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.09
Rot. Bonds4

About methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate

methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate (PubChem CID 172616143) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
PubChem CID172616143
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Namemethyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C17H15F3O2S/c1-11-9-13(16(21)22-2)5-8-15(11)23-10-12-3-6-14(7-4-12)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyLWRKCVZPQFHAOA-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
CID 46530264
5-(trifluoromethoxy)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838606
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate (CID 172616143) is methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate is COC(=O)c1ccc(SCc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate?
The InChIKey is LWRKCVZPQFHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-11-9-13(16(21)22-2)5-8-15(11)23-10-12-3-6-14(7-4-12)17(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate?
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate has a molecular weight of 340.37 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate is sourced from PubChem (CID 172616143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).