methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate

C18H17F3O2S — CID 22287567

IUPACmethyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2S/c1-12-9-14(18(19,20)21)11-16(10-12)24-15-6-3-13(4-7-15)5-8-17(22)23-2/h3-4,6-7,9-11H,5,8H2,1-2H3
InChIKeySKBAGCXRAVBBAD-UHFFFAOYSA-N
MW354.39 g/mol
LogP5.27
Rot. Bonds5

About methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate

methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate (PubChem CID 22287567) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate
PubChem CID22287567
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Namemethyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2S/c1-12-9-14(18(19,20)21)11-16(10-12)24-15-6-3-13(4-7-15)5-8-17(22)23-2/h3-4,6-7,9-11H,5,8H2,1-2H3
InChIKeySKBAGCXRAVBBAD-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate (CID 22287567) is methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate is COC(=O)CCc1ccc(Sc2cc(C)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate?
The InChIKey is SKBAGCXRAVBBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-12-9-14(18(19,20)21)11-16(10-12)24-15-6-3-13(4-7-15)5-8-17(22)23-2/h3-4,6-7,9-11H,5,8H2,1-2H3.
What are the key properties of methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate?
methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate has a molecular weight of 354.39 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propanoate is sourced from PubChem (CID 22287567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).