methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate

C20H21F3O2S — CID 69436110

IUPACmethyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)OC)c(C)c1
InChIInChI=1S/C20H21F3O2S/c1-4-26-16-8-9-17(13(2)11-16)18-12-15(20(21,22)23)7-5-14(18)6-10-19(24)25-3/h5,7-9,11-12H,4,6,10H2,1-3H3
InChIKeyKWVPXSCSJSFWOJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP5.90
Rot. Bonds6

About methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate

methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 69436110) has the molecular formula C20H21F3O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID69436110
Molecular FormulaC20H21F3O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Namemethyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCSc1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)OC)c(C)c1
InChIInChI=1S/C20H21F3O2S/c1-4-26-16-8-9-17(13(2)11-16)18-12-15(20(21,22)23)7-5-14(18)6-10-19(24)25-3/h5,7-9,11-12H,4,6,10H2,1-3H3
InChIKeyKWVPXSCSJSFWOJ-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate (CID 69436110) is methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate is CCSc1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KWVPXSCSJSFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2S/c1-4-26-16-8-9-17(13(2)11-16)18-12-15(20(21,22)23)7-5-14(18)6-10-19(24)25-3/h5,7-9,11-12H,4,6,10H2,1-3H3.
What are the key properties of methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate?
methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 382.45 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethylsulfanyl-2-methylphenyl)-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 69436110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).