methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate

C13H15F3O2S — CID 54248423

IUPACmethyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCOC(=O)C(c1ccc(SC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C13H15F3O2S/c1-8(2)11(12(17)18-3)9-4-6-10(7-5-9)19-13(14,15)16/h4-8,11H,1-3H3
InChIKeyQUZCLWZGEDRBHY-UHFFFAOYSA-N
MW292.32 g/mol
LogP4.21
Rot. Bonds4

About methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate

methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate (PubChem CID 54248423) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
PubChem CID54248423
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Namemethyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCOC(=O)C(c1ccc(SC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C13H15F3O2S/c1-8(2)11(12(17)18-3)9-4-6-10(7-5-9)19-13(14,15)16/h4-8,11H,1-3H3
InChIKeyQUZCLWZGEDRBHY-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate (CID 54248423) is methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate is COC(=O)C(c1ccc(SC(F)(F)F)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The InChIKey is QUZCLWZGEDRBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-8(2)11(12(17)18-3)9-4-6-10(7-5-9)19-13(14,15)16/h4-8,11H,1-3H3.
What are the key properties of methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate has a molecular weight of 292.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]butanoate is sourced from PubChem (CID 54248423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).