methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate

C13H15F3O2S — CID 146167666

IUPACmethyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CCSC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c1-18-12(17)11(7-8-19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,11H,7-8H2,1-2H3
InChIKeyUXKSJTCVOTUDGN-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate

methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 146167666) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID146167666
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Namemethyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CCSC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2S/c1-18-12(17)11(7-8-19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,11H,7-8H2,1-2H3
InChIKeyUXKSJTCVOTUDGN-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate (CID 146167666) is methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)C(CCSC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is UXKSJTCVOTUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-18-12(17)11(7-8-19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate?
methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 292.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 146167666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).