methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate

C17H15F3O2S — CID 175604379

IUPACmethyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Sc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-3-9-14(10-4-11)23-15(16(21)22-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15H,1-2H3
InChIKeyRBCOXKNJQWNFRF-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.02
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 175604379) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID175604379
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Namemethyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Sc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-3-9-14(10-4-11)23-15(16(21)22-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15H,1-2H3
InChIKeyRBCOXKNJQWNFRF-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate (CID 175604379) is methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(Sc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is RBCOXKNJQWNFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-11-3-9-14(10-4-11)23-15(16(21)22-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 340.37 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 175604379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).